2-{1-[(tert-butoxy)carbonyl]-2-methylpiperidin-4-yl}propanoic acid

• ChemBase ID: 287343
• Molecular Formular: C14H25NO4
• Molecular Mass: 271.3526
• Monoisotopic Mass: 271.17835829
• SMILES: CC(C1CC(C)N(C(=O)OC(C)(C)C)CC1)C(=O)O
• Canonical SMILES: OC(=O)C(C1CCN(C(C1)C)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C14H25NO4/c1-9-8-11(10(2)12(16)17)6-7-15(9)13(18)19-14(3,4)5/h9-11H,6-8H2,1-5H3,(H,16,17)
• InChIKey: DSTGGUQXPFSCTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(tert-butoxy)carbonyl]-2-methylpiperidin-4-yl}propanoic acid
• IUPAC Traditional name: 2-[1-(tert-butoxycarbonyl)-2-methylpiperidin-4-yl]propanoic acid
• Synonyms: Methyl N-Boc-4-piperidinepropionate

Database IDs

• CAS Number: 162504-75-8
• MDL Number: MFCD02179013
• PubChem SID: 180672874
• PubChem CID: 71307376

CALCULATED PROPERTIES

• Acid pKa: 4.095523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.893572
• LogD (pH = 7.4): -0.79015994
• Log P: 2.311588
• Molar Refractivity: 71.6388 cm^3
• Polarizability: 28.24244 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%