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

• ChemBase ID: 58581
• Molecular Formular: C14H25NO4
• Molecular Mass: 271.3526
• Monoisotopic Mass: 271.17835829
• SMILES: C1CN(CCC1(CCC)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: CCCC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C14H25NO4/c1-5-6-14(11(16)17)7-9-15(10-8-14)12(18)19-13(2,3)4/h5-10H2,1-4H3,(H,16,17)
• InChIKey: XGKHJZQIVNPLSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146524
• PubChem SID: 162063344
• PubChem CID: 46318385

CALCULATED PROPERTIES

• Acid pKa: 4.5963864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6548955
• LogD (pH = 7.4): -0.12090419
• Log P: 2.6085768
• Molar Refractivity: 71.7734 cm^3
• Polarizability: 28.24244 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false