tert-butyl 4-(1-amino-3-ethoxy-3-oxopropyl)piperidine-1-carboxylate

• ChemBase ID: 800867
• Molecular Formular: C15H28N2O4
• Molecular Mass: 300.39382
• Monoisotopic Mass: 300.20490739
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)C(CC(=O)OCC)N
• Canonical SMILES: CCOC(=O)CC(C1CCN(CC1)C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C15H28N2O4/c1-5-20-13(18)10-12(16)11-6-8-17(9-7-11)14(19)21-15(2,3)4/h11-12H,5-10,16H2,1-4H3
• InChIKey: LIWIVVWMLYSOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(1-amino-3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(1-amino-3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
• Synonyms: 4-(1-Amino-2-ethoxycarbonyl-ethyl)-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 886362-37-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.919857
• LogD (pH = 7.4): -0.8033262
• Log P: 1.0395583
• Molar Refractivity: 79.8602 cm^3
• Polarizability: 31.8508 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%