tert-butyl (1R)-5-benzyl-4-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

• ChemBase ID: 281409
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: C12(N(C[C@H](N(C(=O)OC(C)(C)C)C1)C2)Cc1ccccc1)C#N
• Canonical SMILES: N#CC12C[C@@H](N(C1)C(=O)OC(C)(C)C)CN2Cc1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-17(2,3)23-16(22)21-13-18(12-19)9-15(21)11-20(18)10-14-7-5-4-6-8-14/h4-8,15H,9-11,13H2,1-3H3/t15-,18?/m1/s1
• InChIKey: SPNNJUAOBDOVFF-NNJIEVJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (1R)-5-benzyl-4-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• IUPAC Traditional name: tert-butyl (1R)-5-benzyl-4-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• Synonyms: tert-butyl (1R)-5-benzyl-4-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

Database IDs

• MDL Number: MFCD19442675
• PubChem SID: 180666940
• PubChem CID: 45792570

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4238067
• LogD (pH = 7.4): 2.4338262
• Log P: 2.4339554
• Molar Refractivity: 87.6917 cm^3
• Polarizability: 34.23686 Å^3
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.016

Product Information

• Purity: 95%