methyl 2-{[(tert-butoxy)carbonyl]amino}-2-(piperidin-4-yl)acetate

• ChemBase ID: 288220
• Molecular Formular: C13H24N2O4
• Molecular Mass: 272.34066
• Monoisotopic Mass: 272.17360726
• SMILES: O=C(OC)C(NC(=O)OC(C)(C)C)C1CCNCC1
• Canonical SMILES: COC(=O)C(C1CCNCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O4/c1-13(2,3)19-12(17)15-10(11(16)18-4)9-5-7-14-8-6-9/h9-10,14H,5-8H2,1-4H3,(H,15,17)
• InChIKey: YMRAMAYADDQJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(tert-butoxy)carbonyl]amino}-2-(piperidin-4-yl)acetate
• IUPAC Traditional name: methyl 2-[(tert-butoxycarbonyl)amino]-2-(piperidin-4-yl)acetate
• Synonyms: Methyl 2-((tert-butoxycarbonyl)amino)-2-(piperidin-4-yl)acetate; TERT-BUTOXYCARBONYLAMINO-PIPERIDIN-4-YL-ACETIC ACID METHYL ESTER

Database IDs

• CAS Number: 219832-76-5
• MDL Number: MFCD04115491
• PubChem SID: 180673751
• PubChem CID: 44607842

CALCULATED PROPERTIES

• Acid pKa: 13.551135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.414334
• LogD (pH = 7.4): -1.7450738
• Log P: 0.8068311
• Molar Refractivity: 70.3652 cm^3
• Polarizability: 28.184807 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%