tert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate

• ChemBase ID: 811805
• Molecular Formular: C14H23NO5
• Molecular Mass: 285.33612
• Monoisotopic Mass: 285.15762284
• SMILES: N1(CC(CC1)C(=O)CC(=O)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)CC(=O)C1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23NO5/c1-5-19-12(17)8-11(16)10-6-7-15(9-10)13(18)20-14(2,3)4/h10H,5-9H2,1-4H3
• InChIKey: XJQOTLQCHLIYFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
• Synonyms: TERT-BUTYL 3-(3-ETHOXY-3-OXOPROPANOYL)PYRROLIDINE-1-CARBOXYLATE

Database IDs

• CAS Number: 889955-52-6

CALCULATED PROPERTIES

• Acid pKa: 10.566423
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5993162
• LogD (pH = 7.4): 1.5990244
• Log P: 1.59932
• Molar Refractivity: 72.7283 cm^3
• Polarizability: 28.608917 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%