methyl 5-({[(tert-butoxy)carbonyl]amino}methyl)piperidine-2-carboxylate

• ChemBase ID: 282549
• Molecular Formular: C13H24N2O4
• Molecular Mass: 272.34066
• Monoisotopic Mass: 272.17360726
• SMILES: C(=O)(NCC1CNC(C(=O)OC)CC1)OC(C)(C)C
• Canonical SMILES: COC(=O)C1CCC(CN1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O4/c1-13(2,3)19-12(17)15-8-9-5-6-10(14-7-9)11(16)18-4/h9-10,14H,5-8H2,1-4H3,(H,15,17)
• InChIKey: IUKCWZAMOFLESG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-({[(tert-butoxy)carbonyl]amino}methyl)piperidine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(tert-butoxycarbonyl)amino]methyl}piperidine-2-carboxylate
• Synonyms: methyl 5-({[(tert-butoxy)carbonyl]amino}methyl)piperidine-2-carboxylate

Database IDs

• MDL Number: MFCD18089654
• PubChem SID: 180668080
• PubChem CID: 50989147

CALCULATED PROPERTIES

• Acid pKa: 15.491189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14389813
• LogD (pH = 7.4): 0.802422
• Log P: 0.84838784
• Molar Refractivity: 70.2664 cm^3
• Polarizability: 28.184807 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.733

Product Information

• Purity: 95%