methyl 2-[(3S)-piperidin-3-yl]acetate hydrochloride

• ChemBase ID: 293919
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: O=C(OC)C[C@H]1CNCCC1.Cl
• Canonical SMILES: COC(=O)C[C@@H]1CCCNC1.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-11-8(10)5-7-3-2-4-9-6-7;/h7,9H,2-6H2,1H3;1H/t7-;/m0./s1
• InChIKey: BZRVXFSQPBNUIE-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3S)-piperidin-3-yl]acetate hydrochloride
• IUPAC Traditional name: methyl 2-[(3S)-piperidin-3-yl]acetate hydrochloride
• Synonyms: (S)-Methyl 2-(piperidin-3-yl)acetate hydrochloride

Database IDs

• CAS Number: 957471-98-6
• PubChem SID: 180679450
• PubChem CID: 45073966

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.914413
• LogD (pH = 7.4): -2.066979
• Log P: 0.29268146
• Molar Refractivity: 42.3425 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%