rel-(3R,4R)-1-[(tert-butoxy)carbonyl]-3-methylpiperidine-4-carboxylic acid

• ChemBase ID: 801070
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: [C@@H]1(CCN(C[C@H]1C)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@H]1C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-8-7-13(6-5-9(8)10(14)15)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15)/t8-,9+/m1/s1
• InChIKey: ZFQQTPBWJCJGSV-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(3R,4R)-1-[(tert-butoxy)carbonyl]-3-methylpiperidine-4-carboxylic acid
• IUPAC Traditional name: rel-(3R,4R)-1-(tert-butoxycarbonyl)-3-methylpiperidine-4-carboxylic acid
• Synonyms: cis-3-Methyl-piperidine-1,4-dicarboxylic acid 1-tert-butyl ester

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.52129453
• LogD (pH = 7.4): -1.2507838
• Log P: 1.528398
• Molar Refractivity: 62.542 cm^3
• Polarizability: 24.582556 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.5365653
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Product Information

• Purity: 97%