(3S)-1-[(tert-butoxy)carbonyl]piperidine-3-carboxylic acid

• ChemBase ID: 800926
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C1CCN(C[C@H]1C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1
• InChIKey: NXILIHONWRXHFA-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-[(tert-butoxy)carbonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S)-1-(tert-butoxycarbonyl)piperidine-3-carboxylic acid
• Synonyms: (S)-Piperidine-1,3-dicarboxylic acid 1-tert-butyl ester

Database IDs

• CAS Number: 88495-54-9

CALCULATED PROPERTIES

• Acid pKa: 4.4610844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24382265
• LogD (pH = 7.4): -1.5208466
• Log P: 1.3193327
• Molar Refractivity: 57.9164 cm^3
• Polarizability: 22.755922 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%