N-(cyclohexylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 243112
• Molecular Formular: C12H22N2O
• Molecular Mass: 210.31588
• Monoisotopic Mass: 210.17321333
• SMILES: C(=O)(NCC1CCCCC1)C1NCCC1
• Canonical SMILES: O=C(C1CCCN1)NCC1CCCCC1
• InChI: InChI=1S/C12H22N2O/c15-12(11-7-4-8-13-11)14-9-10-5-2-1-3-6-10/h10-11,13H,1-9H2,(H,14,15)
• InChIKey: LLYXKTBOYKNPTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
• Synonyms: N-(cyclohexylmethyl)pyrrolidine-2-carboxamide

Database IDs

• MDL Number: MFCD12166259
• PubChem SID: 164299022
• PubChem CID: 18926474

CALCULATED PROPERTIES

• Acid pKa: 15.954927
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7722956
• LogD (pH = 7.4): -0.91555065
• Log P: 1.4338753
• Molar Refractivity: 60.5282 cm^3
• Polarizability: 24.10781 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.059

Product Information

• Purity: 95%