methyl (3S,4S)-4-(4-chlorophenyl)pyrrolidine-3-carboxylate hydrochloride

• ChemBase ID: 76098
• Molecular Formular: C12H15Cl2NO2
• Molecular Mass: 276.159
• Monoisotopic Mass: 275.04798409
• SMILES: N1C[C@H]([C@H](C1)c1ccc(cc1)Cl)C(=O)OC.Cl
• Canonical SMILES: COC(=O)[C@@H]1CNC[C@@H]1c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C12H14ClNO2.ClH/c1-16-12(15)11-7-14-6-10(11)8-2-4-9(13)5-3-8;/h2-5,10-11,14H,6-7H2,1H3;1H/t10-,11-;/m1./s1
• InChIKey: GAUUDZXLKADUHC-NDXYWBNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S,4S)-4-(4-chlorophenyl)pyrrolidine-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl (3S,4S)-4-(4-chlorophenyl)pyrrolidine-3-carboxylate hydrochloride
• Synonyms: (+/-)-trans-4-(4-Chlorophenyl)-3-(methoxycarbonyl)pyrrolidine; (+/-)-trans-Methyl 4-(4-chlorophenyl)pyrrolidine-3-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD03840068
• PubChem SID: 162041014
• PubChem CID: 71299272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.368796
• LogD (pH = 7.4): -0.5421863
• Log P: 1.8402865
• Molar Refractivity: 62.4608 cm^3
• Polarizability: 24.811779 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant