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

• ChemBase ID: 813383
• Molecular Formular: C13H24N2O4
• Molecular Mass: 272.34066
• Monoisotopic Mass: 272.17360726
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)C(C(=O)OC)N
• Canonical SMILES: COC(=O)C(C1CCN(CC1)C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C13H24N2O4/c1-13(2,3)19-12(17)15-7-5-9(6-8-15)10(14)11(16)18-4/h9-10H,5-8,14H2,1-4H3
• InChIKey: KCWQYYUIIOHOLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(1-amino-2-methoxy-2-oxoethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(1-amino-2-methoxy-2-oxoethyl)piperidine-1-carboxylate
• Synonyms: TERT-BUTYL 4-(1-AMINO-2-METHOXY-2-OXOETHYL)PIPERIDINE-1-CARBOXYLATE

Database IDs

• CAS Number: 177948-33-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0526682
• LogD (pH = 7.4): 0.4010631
• Log P: 0.5979268
• Molar Refractivity: 70.4873 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: 98%