2-(cyclopropylmethyl)-octahydrocyclopenta[c]pyrrole-3a-carboxylic acid

• ChemBase ID: 37527
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: C1CCC2C1(CN(C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)C12CCCC2CN(C1)CC1CC1
• InChI: InChI=1S/C12H19NO2/c14-11(15)12-5-1-2-10(12)7-13(8-12)6-9-3-4-9/h9-10H,1-8H2,(H,14,15)
• InChIKey: JEJLOBFIYARNBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylmethyl)-octahydrocyclopenta[c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: 2-(cyclopropylmethyl)-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
• Synonyms: 2-(Cyclopropylmethyl)hexahydrocyclopenta[c]-pyrrole-3a(1H)-carboxylic acid; 2-(cyclopropylmethyl)hexahydrocyclopenta[c]pyrrole-3a(1H)-carboxylic acid

Database IDs

• CAS Number: 1142202-12-7
• MDL Number: MFCD12028195
• PubChem SID: 161000834
• PubChem CID: 25220562

CALCULATED PROPERTIES

• Acid pKa: 3.676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0791489
• LogD (pH = 7.4): -1.0739396
• Log P: -1.0739912
• Molar Refractivity: 57.3284 cm^3
• Polarizability: 22.688913 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false