ethyl 2-[(3S)-3-amino-2-oxopiperidin-1-yl]acetate hydrochloride

• ChemBase ID: 64899
• Molecular Formular: C9H17ClN2O3
• Molecular Mass: 236.69588
• Monoisotopic Mass: 236.09277009
• SMILES: [C@@H]1(CCCN(C1=O)CC(=O)OCC)N.Cl
• Canonical SMILES: CCOC(=O)CN1CCC[C@@H](C1=O)N.Cl
• InChI: InChI=1S/C9H16N2O3.ClH/c1-2-14-8(12)6-11-5-3-4-7(10)9(11)13;/h7H,2-6,10H2,1H3;1H/t7-;/m0./s1
• InChIKey: XCVQPCSIODNZTO-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3S)-3-amino-2-oxopiperidin-1-yl]acetate hydrochloride
• IUPAC Traditional name: ethyl 2-[(3S)-3-amino-2-oxopiperidin-1-yl]acetate hydrochloride
• Synonyms: Ethyl 2-((S)-3-amino-2-oxopiperidin-1-yl)acetate hydrochloride

Database IDs

• CAS Number: 937057-79-9
• MDL Number: MFCD11973826
• PubChem SID: 162030638
• PubChem CID: 56924313

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5871181
• LogD (pH = 7.4): -1.9739069
• Log P: -0.908627
• Molar Refractivity: 50.5076 cm^3
• Polarizability: 20.132935 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%