methyl pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 112959
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: C(=O)(C1NCCC1)OC.Cl
• Canonical SMILES: COC(=O)C1CCCN1.Cl
• InChI: InChI=1S/C6H11NO2.ClH/c1-9-6(8)5-3-2-4-7-5;/h5,7H,2-4H2,1H3;1H
• InChIKey: HQEIPVHJHZTMDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl pyrrolidine-2-carboxylate hydrochloride
• Synonyms: (2S)-2-(methoxycarbonyl)pyrrolidin-1-ium chloride; Methyl pyrrolidine-2-carboxylate hydrochloride

Database IDs

• CAS Number: 2133-40-6; 79397-50-5
• MDL Number: MFCD00012708; MFCD00066138
• PubChem SID: 162097675
• PubChem CID: 12223519

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8883538
• LogD (pH = 7.4): -0.27990368
• Log P: 0.048752647
• Molar Refractivity: 32.8334 cm^3
• Polarizability: 13.364334 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >95%; 95+%; 98%