tert-butyl (2S)-3-hydroxy-5-oxo-2-(propan-2-yl)pyrrolidine-1-carboxylate

• ChemBase ID: 59249
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: N1(C(=O)OC(C)(C)C)C(=O)CC([C@@H]1C(C)C)O
• Canonical SMILES: CC([C@H]1C(O)CC(=O)N1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C12H21NO4/c1-7(2)10-8(14)6-9(15)13(10)11(16)17-12(3,4)5/h7-8,10,14H,6H2,1-5H3/t8?,10-/m0/s1
• InChIKey: CTIQWEXQRFSHLG-HTLJXXAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-3-hydroxy-5-oxo-2-(propan-2-yl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-3-hydroxy-2-isopropyl-5-oxopyrrolidine-1-carboxylate
• Synonyms: tert-Butyl (2S)-3-hydroxy-2-isopropyl-5-oxopyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD18064594
• PubChem SID: 162064012
• PubChem CID: 51342197

CALCULATED PROPERTIES

• Acid pKa: 14.31716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4673239
• LogD (pH = 7.4): 1.4673238
• Log P: 1.4673239
• Molar Refractivity: 61.8749 cm^3
• Polarizability: 24.755476 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false