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
2D structure: 2-((1S,5R,6R)-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-yl)acetic acid, CAS 1644251-41-1
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). LazyChem record. Source identity: PubChem CID 68617699. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC12H17NO4
InChIKeyMMLMVKMJQRFBPV-NHCYSSNCSA-N
Ring count2
Defined stereocentres3
Unassigned stereocentres0
SMILESCCC1=C[C@H]2[C@@H](C1)C[C@]2(CC(=O)O)C[N+](=O)[O-]
InChIInChI=1S/C12H17NO4/c1-2-8-3-9-5-12(6-11(14)15,7-13(16)17)10(9)4-8/h4,9-10H,2-3,5-7H2,1H3,(H,14,15)/t9-,10-,12-/m0/s1

03Stereochemistry

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

Defined stereocentres32D structure
Unassigned stereocentres02D structure
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 / RCSNOT FOUND IN REVIEWED ENTRIESCAS 1644251-41-1 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 1644251-41-1 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

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