methyl 4-cyclohexylpyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 285067
• Molecular Formular: C12H22ClNO2
• Molecular Mass: 247.76158
• Monoisotopic Mass: 247.13390663
• SMILES: N1C(C(=O)OC)CC(C1)C1CCCCC1.Cl
• Canonical SMILES: COC(=O)C1NCC(C1)C1CCCCC1.Cl
• InChI: InChI=1S/C12H21NO2.ClH/c1-15-12(14)11-7-10(8-13-11)9-5-3-2-4-6-9;/h9-11,13H,2-8H2,1H3;1H
• InChIKey: OTCUYEBAOBZBSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-cyclohexylpyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl 4-cyclohexylpyrrolidine-2-carboxylate hydrochloride
• Synonyms: methyl 4-cyclohexylpyrrolidine-2-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD20731192
• PubChem SID: 180670598
• PubChem CID: 56828081

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.09909426
• LogD (pH = 7.4): 1.5753531
• Log P: 2.0152934
• Molar Refractivity: 58.4554 cm^3
• Polarizability: 23.664925 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.815

Product Information

• Purity: 95%