tert-butyl 3-(1-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate

• ChemBase ID: 811742
• Molecular Formular: C14H26N2O4
• Molecular Mass: 286.36724
• Monoisotopic Mass: 286.18925732
• SMILES: N1(CC(CC1)C(CC(=O)OCC)N)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)CC(C1CCN(C1)C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C14H26N2O4/c1-5-19-12(17)8-11(15)10-6-7-16(9-10)13(18)20-14(2,3)4/h10-11H,5-9,15H2,1-4H3
• InChIKey: GGMFEDHKWJGYGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(1-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(1-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
• Synonyms: 3-(1-AMINO-2-ETHOXYCARBONYL-ETHYL)-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2984443
• LogD (pH = 7.4): -1.07909
• Log P: 0.6365463
• Molar Refractivity: 75.1604 cm^3
• Polarizability: 30.017082 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%