tert-butyl 3-(cyanomethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 271030
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: C(=O)(N1CC(CC1)CC#N)OC(C)(C)C
• Canonical SMILES: N#CCC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-7-5-9(8-13)4-6-12/h9H,4-5,7-8H2,1-3H3
• InChIKey: IPLBXZOFLWOERN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(cyanomethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(cyanomethyl)pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 3-(cyanomethyl)pyrrolidine-1-carboxylate; 3-CYANOMETHYL-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 142253-46-1
• MDL Number: MFCD06738464
• PubChem SID: 164326940
• PubChem CID: 50986419

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0433606
• LogD (pH = 7.4): 1.0433606
• Log P: 1.0433606
• Molar Refractivity: 56.9468 cm^3
• Polarizability: 22.028181 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.211

Product Information

• Purity: 95%; 98%