Chemical identity

rel-Benzyl (3R,4R)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate

CAS 2304514-60-9 · C16H20BrNO3

01Identity

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

Lazychem IDLC-26835
PubChem CID129411955
Namerel-Benzyl (3R,4R)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate
CAS RN2304514-60-9
Molecular formulaC16H20BrNO3
Molecular weight354.24 g/mol
IUPAC namerel-Benzyl (3R,4R)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate
InChIKeyQEFUCTKHMXMWRF-KBPBESRZSA-N

02Structure identifiers

2D structurePubChem CID 129411955
Two-dimensional chemical structure of rel-Benzyl (3R,4R)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate, CAS 2304514-60-9
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, has 2 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres2
Unassigned stereocentres0
Ring count2
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCC[C@H]1CN(C[C@@H]1C(=O)CBr)C(=O)OCC2=CC=CC=C2
InChINot listed
Formula from structureC16H20BrNO3
Molecular weight from structure354.24 g/mol

03Stereochemistry

The published structure contains 2 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres2Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 4Before symmetry reduction

Published same-connectivity configurations

5 records

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

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 2304514-60-9 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 2304514-60-9 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

Upadacitinib

View API and impurity family

Other names

  • Benzyl (3R, 4R)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate, rel-
  • Benzyl (3R, 4R)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate

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