tert-butyl 3-cyanopyrrolidine-1-carboxylate

• ChemBase ID: 63862
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: N1(C(=O)OC(C)(C)C)CCC(C#N)C1
• Canonical SMILES: N#CC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h8H,4-5,7H2,1-3H3
• InChIKey: VDDMCMFPUSCJNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-cyanopyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-cyanopyrrolidine-1-carboxylate
• Synonyms: N-Boc-3-Cyanopyrrolidine; 1-Boc-pyrrolidine-3-carbonitrile; tert-Butyl 3-cyanopyrrolidine-1-carboxylate; 1-Boc-3-cyanopyrrolidine; tert-Butyl 3-cyanopyrrolidine-1-carboxylate; 1-Boc-3-氰基吡咯烷

Database IDs

• CAS Number: 476493-40-0
• MDL Number: MFCD03001709; MFCD05662780
• PubChem SID: 162029601
• PubChem CID: 2756787

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9327129
• LogD (pH = 7.4): 0.9327129
• Log P: 0.9327129
• Molar Refractivity: 52.2947 cm^3
• Polarizability: 20.195545 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: >95%; 98%; 99%