(1r,4r)-4-{[(2S)-pyrrolidin-2-ylformamido]methyl}cyclohexane-1-carboxylic acid hydrochloride

• ChemBase ID: 210386
• Molecular Formular: C13H23ClN2O3
• Molecular Mass: 290.78632
• Monoisotopic Mass: 290.13972029
• SMILES: C(=O)(NC[C@@H]1CC[C@@H](C(=O)O)CC1)[C@H]1NCCC1.Cl
• Canonical SMILES: O=C([C@@H]1CCCN1)NC[C@@H]1CC[C@H](CC1)C(=O)O.Cl
• InChI: InChI=1S/C13H22N2O3.ClH/c16-12(11-2-1-7-14-11)15-8-9-3-5-10(6-4-9)13(17)18;/h9-11,14H,1-8H2,(H,15,16)(H,17,18);1H/t9-,10-,11-;/m0./s1
• InChIKey: IPNQMLUBMAMRKW-AELSBENASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[(2S)-pyrrolidin-2-ylformamido]methyl}cyclohexane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: (1r,4r)-4-{[(2S)-pyrrolidin-2-ylformamido]methyl}cyclohexane-1-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 164266296
• PubChem CID: 44664829

CALCULATED PROPERTIES

• Acid pKa: 3.977735
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8253471
• LogD (pH = 7.4): -1.8163645
• Log P: -1.8156388
• Molar Refractivity: 66.7681 cm^3
• Polarizability: 26.497253 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds