methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate hydrochloride

• ChemBase ID: 76100
• Molecular Formular: C12H15Cl2NO2
• Molecular Mass: 276.159
• Monoisotopic Mass: 275.04798409
• SMILES: Clc1ccccc1C1C(CNC1)C(=O)OC.Cl
• Canonical SMILES: COC(=O)C1CNCC1c1ccccc1Cl.Cl
• InChI: InChI=1S/C12H14ClNO2.ClH/c1-16-12(15)10-7-14-6-9(10)8-4-2-3-5-11(8)13;/h2-5,9-10,14H,6-7H2,1H3;1H
• InChIKey: GPSAQXGZGMSPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate hydrochloride
• Synonyms: Methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD03840069
• PubChem SID: 162041016
• PubChem CID: 44118717

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3604529
• LogD (pH = 7.4): -0.4530439
• Log P: 1.8402865
• Molar Refractivity: 62.4608 cm^3
• Polarizability: 24.815094 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true