methyl (3S)-piperidine-3-carboxylate hydrochloride

• ChemBase ID: 289279
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: O=C([C@@H]1CNCCC1)OC.Cl
• Canonical SMILES: COC(=O)[C@H]1CCCNC1.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-10-7(9)6-3-2-4-8-5-6;/h6,8H,2-5H2,1H3;1H/t6-;/m0./s1
• InChIKey: BQQZKNAQDKIGGZ-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-piperidine-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl (3S)-piperidine-3-carboxylate hydrochloride
• Synonyms: (S)-Methyl piperidine-3-carboxylate hydrochloride

Database IDs

• CAS Number: 164323-84-6
• PubChem SID: 180674810
• PubChem CID: 57345867

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9434247
• LogD (pH = 7.4): -1.6599541
• Log P: 0.18203369
• Molar Refractivity: 37.6904 cm^3
• Polarizability: 15.197755 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%