tert-butyl (2R)-2-(cyanomethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 52601
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: [C@@H]1(CCCN1C(=O)OC(C)(C)C)CC#N
• Canonical SMILES: N#CC[C@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-8-4-5-9(13)6-7-12/h9H,4-6,8H2,1-3H3/t9-/m1/s1
• InChIKey: GSNDDHMLFYORQI-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-(cyanomethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-(cyanomethyl)pyrrolidine-1-carboxylate
• Synonyms: (R)-tert-Butyl 2-(cyanomethyl)pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD11505915
• PubChem SID: 162057364
• PubChem CID: 10727173

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.328824
• LogD (pH = 7.4): 1.328824
• Log P: 1.328824
• Molar Refractivity: 56.663 cm^3
• Polarizability: 22.028181 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%