Chemical identity

2-((1S,5R,6R)-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-yl)acetic acid

CAS 1644251-41-1 · C12H17NO4

01Identity

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

Lazychem IDLC-20433
PubChem CID68617699
Name2-((1S,5R,6R)-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-yl)acetic acid
CAS RN1644251-41-1
Molecular formulaC12H17NO4
Molecular weight239.24 g/mol
IUPAC name2-((1S,5R,6R)-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-yl)acetic acid
InChIKeyMMLMVKMJQRFBPV-NHCYSSNCSA-N

02Structure identifiers

2D structurePubChem CID 68617699
Two-dimensional chemical structure of 2-((1S,5R,6R)-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-yl)acetic acid, CAS 1644251-41-1
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 2 rings, includes aliphatic carbon, has 3 defined stereocentres, contains a nitro substructure. These statements are calculated from the published structure string.

Defined stereocentres3
Unassigned stereocentres0
Ring count2
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCCC1=C[C@H]2[C@@H](C1)C[C@]2(CC(=O)O)C[N+](=O)[O-]
InChINot listed
Formula from structureC12H17NO4
Molecular weight from structure239.24 g/mol

03Stereochemistry

The published structure contains 3 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres3Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 8Before symmetry reduction

Published same-connectivity configurations

1 record

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.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

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 1644251-41-1 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1644251-41-1 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

Mirogabalin

View API and impurity family

Other names

  • Mirogabalin Impurity 27

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