tert-butyl 2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 263209
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C(=O)(N1C(CC(=O)OC)CCC1)OC(C)(C)C
• Canonical SMILES: COC(=O)CC1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-7-5-6-9(13)8-10(14)16-4/h9H,5-8H2,1-4H3
• InChIKey: LZYBAKVGAMQFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD16039462
• PubChem SID: 164319119
• PubChem CID: 13425758

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4167693
• LogD (pH = 7.4): 1.4167693
• Log P: 1.4167693
• Molar Refractivity: 62.4528 cm^3
• Polarizability: 24.824814 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.569

Product Information

• Purity: 95%