tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate

• ChemBase ID: 811745
• Molecular Formular: C13H24N2O4
• Molecular Mass: 272.34066
• Monoisotopic Mass: 272.17360726
• SMILES: N1(CC(CC1)CC(C(=O)OC)N)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C(CC1CCN(C1)C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C13H24N2O4/c1-13(2,3)19-12(17)15-6-5-9(8-15)7-10(14)11(16)18-4/h9-10H,5-8,14H2,1-4H3
• InChIKey: XIHVTQODEUXHOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
• Synonyms: TERT-BUTYL 3-(2-AMINO-3-METHOXY-3-OXOPROPYL)PYRROLIDINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.98657405
• LogD (pH = 7.4): 0.4254002
• Log P: 0.5979268
• Molar Refractivity: 70.4873 cm^3
• Polarizability: 28.184807 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%