1-[(tert-butoxy)carbonyl]-4-ethylpiperidine-4-carboxylic acid

• ChemBase ID: 58580
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: C1CN(CCC1(C(=O)O)CC)C(=O)OC(C)(C)C
• Canonical SMILES: CCC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C13H23NO4/c1-5-13(10(15)16)6-8-14(9-7-13)11(17)18-12(2,3)4/h5-9H2,1-4H3,(H,15,16)
• InChIKey: JEDALECUOKHQDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-4-ethylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-4-ethylpiperidine-4-carboxylic acid
• Synonyms: 1-(tert-Butoxycarbonyl)-4-ethylpiperidine-4-carboxylic acid

Database IDs

• CAS Number: 188792-67-8
• MDL Number: MFCD08062529
• PubChem SID: 162063343
• PubChem CID: 22169097

CALCULATED PROPERTIES

• Acid pKa: 4.547165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1664245
• LogD (pH = 7.4): -0.6064509
• Log P: 2.1640081
• Molar Refractivity: 67.1724 cm^3
• Polarizability: 26.41152 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%