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

• ChemBase ID: 51301
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: C(=O)(N1CC(C(=O)O)(CCC1)CC)OC(C)(C)C
• Canonical SMILES: CCC1(CCCN(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C13H23NO4/c1-5-13(10(15)16)7-6-8-14(9-13)11(17)18-12(2,3)4/h5-9H2,1-4H3,(H,15,16)
• InChIKey: NKZAZUYDWWUQBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-3-ethylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-3-ethylpiperidine-3-carboxylic acid
• Synonyms: 1-(tert-Butoxycarbonyl)-3-ethyl-3-piperidinecarboxylic acid

Database IDs

• CAS Number: 887591-65-3
• MDL Number: MFCD12406586
• PubChem SID: 162056064
• PubChem CID: 50853139

CALCULATED PROPERTIES

• Acid pKa: 4.5303025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.307177
• LogD (pH = 7.4): -0.46440232
• Log P: 2.3199158
• Molar Refractivity: 67.0184 cm^3
• Polarizability: 26.41152 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152 (dec) °C; 150-152°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%