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

• ChemBase ID: 65947
• Molecular Formular: C10H17N3O2
• Molecular Mass: 211.26088
• Monoisotopic Mass: 211.1320768
• SMILES: N1(CC(CC1)(N)C#N)C(=O)OC(C)(C)C
• Canonical SMILES: N#CC1(N)CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17N3O2/c1-9(2,3)15-8(14)13-5-4-10(12,6-11)7-13/h4-5,7,12H2,1-3H3
• InChIKey: NFLVTBMZGLRSPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 871115-54-7
• MDL Number: MFCD14582455
• PubChem SID: 162031686
• PubChem CID: 57435956

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5690209
• LogD (pH = 7.4): -0.009233384
• Log P: 0.005611968
• Molar Refractivity: 55.3086 cm^3
• Polarizability: 21.725042 Å^3
• Polar Surface Area: 79.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%