Chemical identity

Cyclobutanecarboxylic acid,1-[[3-fluoro-4-[(methylamino)carbonyl]phenyl]amino]

CAS 2227589-22-0 · C13H15FN2O3

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-06453
PubChem CID90285493
NameCyclobutanecarboxylic acid,1-[[3-fluoro-4-[(methylamino)carbonyl]phenyl]amino]
CAS RN2227589-22-0
Molecular formulaC13H15FN2O3
Molecular weight266.27 g/ mol
IUPAC name1-((3-fluoro-4-(methylcarbamoyl)phenyl)amino)cyclobutane-1-carboxylic acid
InChIKeyFGOGELABKVPEAL-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 90285493
Two-dimensional chemical structure of Cyclobutanecarboxylic acid,1-[[3-fluoro-4-[(methylamino)carbonyl]phenyl]amino], CAS 2227589-22-0
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 2 rings, includes aromatic atoms, includes aliphatic carbon, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count2
Secondary amines1
Tertiary amines0
N-methyl amine sites0
SMILESCNC(=O)C1=C(C=C(C=C1)NC2(CCC2)C(=O)O)F
InChINot listed
Formula from structureC13H15FN2O3
Molecular weight from structure266.27 g/ mol

03Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of Cyclobutanecarboxylic acid,1-[[3-fluoro-4-[(methylamino)carbonyl]phenyl]amino] with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from Cyclobutanecarboxylic acid,1-[[3-fluoro-4-[(methylamino)carbonyl]phenyl]amino], with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C13H14FN3O4
Candidate SMILES
CNC(=O)c1ccc(N(N=O)C2(C(=O)O)CCC2)cc1F

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 2227589-22-0 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 2227589-22-0 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Apalutamide

View API and impurity family

Other names

  • Apalutamide Impurity 13
  • Cyclobutanecarboxylic acid,1-[[3-fluoro-4-[(methylamino)carbonyl]phenyl]amino]
  • 1-((3-Fluoro-4-((methylamino)carbonyl)phenyl)amino)cyclobutanecarboxylic acid
  • 2227589-22-0
  • 1-((3-Fluoro-4-(methylcarbamoyl)phenyl)amino)cyclobutane-1-carboxylic acid
  • Apalutamide metabolite M19
  • N2ZY54BZZ4
  • RefChem:196881
  • 1-((3-fluoro-4-(methylcarbamoyl)phenyl)amino)cyclobutanecarboxylic acid
  • 1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid
  • 2170654-26-7
  • UNII-N2ZY54BZZ4

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources