tert-butyl (2S)-5-oxopyrrolidine-2-carboxylate

• ChemBase ID: 68740
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: N1C(=O)CC[C@H]1C(=O)OC(C)(C)C
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1)OC(C)(C)C
• InChI: InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)6-4-5-7(11)10-6/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1
• InChIKey: QXGSPAGZWRTTOT-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-5-oxopyrrolidine-2-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-5-oxopyrrolidine-2-carboxylate
• Synonyms: (S)-2-Pyrrolidone-5-carboxylic acid t-butyl ester; tert-Butyl (S)-5-oxo-2-pyrrolidinecarboxylate; tert-Butyl 5-oxo-L-prolinate; tert-Butyl L-pyroglutamate; tert-Butyl (S)-2-pyrrolidone-5-carboxylate; (S)-tert-Butyl 5-oxopyrrolidine-2-carboxylate

Database IDs

• CAS Number: 35418-16-7
• EC Number: 252-555-5
• MDL Number: MFCD06659481
• Beilstein Number: 3590226
• PubChem SID: 162034470
• PubChem CID: 10888648

CALCULATED PROPERTIES

• Acid pKa: 11.31689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3101834
• LogD (pH = 7.4): 0.31013742
• Log P: 0.310184
• Molar Refractivity: 46.6625 cm^3
• Polarizability: 18.603695 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98% (GC); 95+%
• Empirical Formula (Hill Notation): C9H15NO3