3-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}propanoic acid

• ChemBase ID: 39468
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: C1N(CCC(C1)CCC(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CCC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-8-6-10(7-9-14)4-5-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)
• InChIKey: XWZDPNBLQJCKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}propanoic acid
• IUPAC Traditional name: 3-[1-(tert-butoxycarbonyl)piperidin-4-yl]propanoic acid
• Synonyms: 3-(1-Boc-piperidine-4-yl)-propionic acid; 3-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}propanoic acid; 3-(1-(tert-Butoxycarbonyl)piperidin-4-yl)propanoic acid; 4-(2-Carboxy-ethyl)-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 154775-43-6; 154375-43-6
• MDL Number: MFCD01861212
• PubChem SID: 161002775
• PubChem CID: 1512540

CALCULATED PROPERTIES

• Acid pKa: 4.2221684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4988677
• LogD (pH = 7.4): -1.2216552
• Log P: 1.7965953
• Molar Refractivity: 67.2465 cm^3
• Polarizability: 26.41152 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.499

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%