2-[(3S)-1-[(tert-butoxy)carbonyl]piperidin-3-yl]acetic acid

• ChemBase ID: 813265
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C1CCN(C[C@@H]1CC(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C[C@@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-6-4-5-9(8-13)7-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)/t9-/m0/s1
• InChIKey: QZYGREZDLJVVSV-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-1-[(tert-butoxy)carbonyl]piperidin-3-yl]acetic acid
• IUPAC Traditional name: [(3S)-1-(tert-butoxycarbonyl)piperidin-3-yl]acetic acid
• Synonyms: (S)-3-CARBOXYMETHYL-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 941289-27-6

CALCULATED PROPERTIES

• Acid pKa: 4.5856824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4667958
• LogD (pH = 7.4): -1.3084766
• Log P: 1.4299804
• Molar Refractivity: 62.5685 cm^3
• Polarizability: 24.582556 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%