1-tert-butyl-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 17585
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: N1(CC(CC1=O)C(=O)O)C(C)(C)C
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)C(C)(C)C
• InChI: InChI=1S/C9H15NO3/c1-9(2,3)10-5-6(8(12)13)4-7(10)11/h6H,4-5H2,1-3H3,(H,12,13)
• InChIKey: VDUOOJKMVVKJKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-tert-butyl-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-tert-Butyl-5-oxo-pyrrolidine-3-carboxylic acid; 1-Propyl-3,4-dihydro-1H-quinoxalin-2-one; 1-(tert-butyl)-5-oxopyrrolidine-3-carboxylic acid; 1-tert-Butyl-5-oxopyrrolidine-3-carboxylic acid; 1-tert-butyl-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 66366-87-8; 773865-05-7
• MDL Number: MFCD04989713
• PubChem SID: 160980892
• PubChem CID: 3163418

CALCULATED PROPERTIES

• Acid pKa: 4.4904246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9721189
• LogD (pH = 7.4): -2.7400308
• Log P: 0.07667839
• Molar Refractivity: 47.0461 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.01
• Hydrophobicity(logP): 1.131

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C9H15NO3

DETAILS

Sigma Aldrich - CBR00352

Other Notes
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Legal Information
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