tert-butyl 3-amino-4-cyanopyrrolidine-1-carboxylate

• ChemBase ID: 282505
• Molecular Formular: C10H17N3O2
• Molecular Mass: 211.26088
• Monoisotopic Mass: 211.1320768
• SMILES: N1(C(=O)OC(C)(C)C)CC(C#N)C(C1)N
• Canonical SMILES: N#CC1CN(CC1N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17N3O2/c1-10(2,3)15-9(14)13-5-7(4-11)8(12)6-13/h7-8H,5-6,12H2,1-3H3
• InChIKey: HTFUSRKVFAHZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-4-cyanopyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-amino-4-cyanopyrrolidine-1-carboxylate
• Synonyms: tert-butyl 3-amino-4-cyanopyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD18089623
• PubChem SID: 180668036
• PubChem CID: 50986405

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6849505
• LogD (pH = 7.4): -0.2682461
• Log P: -0.09316505
• Molar Refractivity: 55.1597 cm^3
• Polarizability: 21.725042 Å^3
• Polar Surface Area: 79.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.879

Product Information

• Purity: 95%