methyl 5-{[(tert-butoxy)carbonyl]amino}piperidine-3-carboxylate

• ChemBase ID: 63733
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: O=C(OC(C)(C)C)NC1CNCC(C(=O)OC)C1
• Canonical SMILES: COC(=O)C1CNCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-9-5-8(6-13-7-9)10(15)17-4/h8-9,13H,5-7H2,1-4H3,(H,14,16)
• InChIKey: NFLXTMHXWFFYGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(tert-butoxy)carbonyl]amino}piperidine-3-carboxylate
• IUPAC Traditional name: methyl 5-[(tert-butoxycarbonyl)amino]piperidine-3-carboxylate
• Synonyms: Methyl 5-(tert-butoxycarbonylamino)-piperidine-3-carboxylate

Database IDs

• CAS Number: 903094-67-7
• MDL Number: MFCD06657497
• PubChem SID: 162029472
• PubChem CID: 45358600

CALCULATED PROPERTIES

• Acid pKa: 14.581875
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2929282
• LogD (pH = 7.4): -0.6113236
• Log P: 0.49234566
• Molar Refractivity: 65.5824 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%