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

• ChemBase ID: 261184
• Molecular Formular: C12H21NO5
• Molecular Mass: 259.29884
• Monoisotopic Mass: 259.14197278
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)OC)OC(C)(C)C
• Canonical SMILES: COC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C12H21NO5/c1-11(2,3)18-10(16)13-7-5-12(17-4,6-8-13)9(14)15/h5-8H2,1-4H3,(H,14,15)
• InChIKey: JPZJLASWSZCENI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11845557
• PubChem SID: 164317094
• PubChem CID: 45791730

CALCULATED PROPERTIES

• Acid pKa: 3.937691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81175685
• LogD (pH = 7.4): -2.43608
• Log P: 0.7576311
• Molar Refractivity: 64.2884 cm^3
• Polarizability: 25.324913 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 1.194

Product Information

• Purity: 95%