methyl 4-{[(tert-butoxy)carbonyl]amino}piperidine-4-carboxylate

• ChemBase ID: 69045
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: N1CCC(CC1)(C(=O)OC)NC(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C1(CCNCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O4/c1-11(2,3)18-10(16)14-12(9(15)17-4)5-7-13-8-6-12/h13H,5-8H2,1-4H3,(H,14,16)
• InChIKey: XWBFIPVPQLAHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(tert-butoxy)carbonyl]amino}piperidine-4-carboxylate
• IUPAC Traditional name: methyl 4-[(tert-butoxycarbonyl)amino]piperidine-4-carboxylate
• Synonyms: 4-tert-Butoxycarbonylamino-piperidine-4-carboxylic acid methyl ester; Methyl 4-N-Boc-aminopiperidine-4-carboxylate

Database IDs

• CAS Number: 115655-44-2
• MDL Number: MFCD06796557
• PubChem SID: 162034774
• PubChem CID: 14537079

CALCULATED PROPERTIES

• Acid pKa: 13.4143715
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7755523
• LogD (pH = 7.4): -1.5323663
• Log P: 0.3624212
• Molar Refractivity: 65.8417 cm^3
• Polarizability: 26.354218 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%