methyl 2-[(2S)-pyrrolidin-2-yl]acetate hydrochloride

• ChemBase ID: 291754
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: O=C(OC)C[C@H]1NCCC1.Cl
• Canonical SMILES: COC(=O)C[C@@H]1CCCN1.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-10-7(9)5-6-3-2-4-8-6;/h6,8H,2-5H2,1H3;1H/t6-;/m0./s1
• InChIKey: FECAUVOXGVMVNH-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2S)-pyrrolidin-2-yl]acetate hydrochloride
• IUPAC Traditional name: methyl 2-[(2S)-pyrrolidin-2-yl]acetate hydrochloride
• Synonyms: (S)-Methyl 2-(pyrrolidin-2-yl)acetate hydrochloride

Database IDs

• CAS Number: 259868-83-2
• PubChem SID: 180677285
• PubChem CID: 11593534

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0956697
• LogD (pH = 7.4): -2.5810475
• Log P: 0.13357617
• Molar Refractivity: 37.4577 cm^3
• Polarizability: 15.197755 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%