tert-butyl 3-cyano-4-oxopyrrolidine-1-carboxylate

• ChemBase ID: 52630
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: N1(CC(=O)C(C1)C#N)C(=O)OC(C)(C)C
• Canonical SMILES: N#CC1CN(CC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H14N2O3/c1-10(2,3)15-9(14)12-5-7(4-11)8(13)6-12/h7H,5-6H2,1-3H3
• InChIKey: RKUQLKRPWWYRIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-cyano-4-oxopyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-cyano-4-oxopyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-cyano-4-oxopyrrolidine-1-carboxylate; 1-Boc-3-Cyano-4-oxopyrrolidine; 3-Cyano-4-oxo-pyrrolidine-1-carboxylic acid tert-butyl ester; 1-tert-Butoxycarbonyl-3-cyano-4-pyrrolidinone; tert-Butyl 3-cyano-4-oxopyrrolidine-1-carboxylate; 1-Boc-3-cyano-4-pyrrolidinone; 1-Boc-3-氰-4-吡咯烷酮

Database IDs

• CAS Number: 175463-32-8
• MDL Number: MFCD01318456
• PubChem SID: 162057393
• PubChem CID: 2756790

CALCULATED PROPERTIES

• Acid pKa: 10.106192
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6288823
• LogD (pH = 7.4): 0.6280495
• Log P: 0.6288929
• Molar Refractivity: 52.7355 cm^3
• Polarizability: 20.325312 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 160°C dec.
• Hydrophobicity(logP): 0.966

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 95%; 97%; 98%