(3aR,6aS)-5-cyano-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid

C9H11FN2O2 — CID 67607149

IUPAC(3aR,6aS)-5-cyano-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
SMILESN#CC1(F)C[C@H]2CN(C(=O)O)C[C@H]2C1
InChIInChI=1S/C9H11FN2O2/c10-9(5-11)1-6-3-12(8(13)14)4-7(6)2-9/h6-7H,1-4H2,(H,13,14)/t6-,7+,9?
InChIKeyBVAQGMQKCNZUJY-AVSFMBPQSA-N
MW198.20 g/mol
LogP1.24
Rot. Bonds

About (3aR,6aS)-5-cyano-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid

(3aR,6aS)-5-cyano-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid (PubChem CID 67607149) has the molecular formula C9H11FN2O2 and a molecular weight of 198.20 g/mol. Its IUPAC name is (3aR,6aS)-5-cyano-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-cyano-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
PubChem CID67607149
Molecular FormulaC9H11FN2O2
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Name(3aR,6aS)-5-cyano-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
SMILESN#CC1(F)C[C@H]2CN(C(=O)O)C[C@H]2C1
InChIInChI=1S/C9H11FN2O2/c10-9(5-11)1-6-3-12(8(13)14)4-7(6)2-9/h6-7H,1-4H2,(H,13,14)/t6-,7+,9?
InChIKeyBVAQGMQKCNZUJY-AVSFMBPQSA-N
XLogP1.24
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,6aS)-5-cyano-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-cyano-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid?
The IUPAC name of (3aR,6aS)-5-cyano-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid (CID 67607149) is (3aR,6aS)-5-cyano-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid.
What is the SMILES notation for (3aR,6aS)-5-cyano-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid?
The canonical SMILES for (3aR,6aS)-5-cyano-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid is N#CC1(F)C[C@H]2CN(C(=O)O)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-cyano-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid?
The InChIKey is BVAQGMQKCNZUJY-AVSFMBPQSA-N. The full InChI is InChI=1S/C9H11FN2O2/c10-9(5-11)1-6-3-12(8(13)14)4-7(6)2-9/h6-7H,1-4H2,(H,13,14)/t6-,7+,9?.
What are the key properties of (3aR,6aS)-5-cyano-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid?
(3aR,6aS)-5-cyano-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid has a molecular weight of 198.20 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-cyano-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 67607149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).