3-{1-[(tert-butoxy)carbonyl]piperidin-2-yl}propanoic acid

• ChemBase ID: 287472
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: O=C(CCC1N(C(=O)OC(C)(C)C)CCCC1)O
• Canonical SMILES: OC(=O)CCC1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-9-5-4-6-10(14)7-8-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)
• InChIKey: BRQMDBOVDLUBAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(tert-butoxy)carbonyl]piperidin-2-yl}propanoic acid
• IUPAC Traditional name: 3-[1-(tert-butoxycarbonyl)piperidin-2-yl]propanoic acid
• Synonyms: 1-Boc-2-(2-Carboxyethyl)piperidine; 1-BOC-PIPERIDIN-2-YLPROPIONIC ACID

Database IDs

• CAS Number: 669713-96-6
• PubChem SID: 180673003
• PubChem CID: 2756823

CALCULATED PROPERTIES

• Acid pKa: 4.644701
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0929948
• LogD (pH = 7.4): -0.68443835
• Log P: 2.004105
• Molar Refractivity: 67.0397 cm^3
• Polarizability: 26.41152 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%