ethyl 2-[(3S)-piperidin-3-yl]acetate

• ChemBase ID: 815761
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: O(C(=O)C[C@@H]1CCCNC1)CC
• Canonical SMILES: CCOC(=O)C[C@@H]1CCCNC1
• InChI: InChI=1S/C9H17NO2/c1-2-12-9(11)6-8-4-3-5-10-7-8/h8,10H,2-7H2,1H3/t8-/m0/s1
• InChIKey: RJFIWCWTENIBKC-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 188883-58-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.557605
• LogD (pH = 7.4): -1.7101709
• Log P: 0.6494894
• Molar Refractivity: 47.0911 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%