tert-butyl 4-amino-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate

• ChemBase ID: 801059
• Molecular Formular: C13H24N2O4
• Molecular Mass: 272.34066
• Monoisotopic Mass: 272.17360726
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)(CC(=O)OC)N
• Canonical SMILES: COC(=O)CC1(N)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O4/c1-12(2,3)19-11(17)15-7-5-13(14,6-8-15)9-10(16)18-4/h5-9,14H2,1-4H3
• InChIKey: UJWYRWKTHZQRLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-amino-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-amino-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
• Synonyms: 4-Amino-4-methoxycarbonylmethyl-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 362703-57-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8835182
• LogD (pH = 7.4): -1.8213614
• Log P: 0.0861512
• Molar Refractivity: 70.513 cm^3
• Polarizability: 28.184807 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%