[(1S,2E,5R)-4-cyano-3,6,6-trimethylbicyclo[3.1.0]hex-3-en-2-ylidene]amino acetate

• ChemBase ID: 184613
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: [C@@H]12[C@@H](C1(C)C)/C(=N\OC(=O)C)/C(=C2C#N)C
• Canonical SMILES: N#CC1=C(C)/C(=N/OC(=O)C)/[C@H]2[C@@H]1C2(C)C
• InChI: InChI=1S/C12H14N2O2/c1-6-8(5-13)9-10(12(9,3)4)11(6)14-16-7(2)15/h9-10H,1-4H3/b14-11-/t9-,10-/m1/s1
• InChIKey: YGSGVWNRWQKRTK-IUVOVWGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,2E,5R)-4-cyano-3,6,6-trimethylbicyclo[3.1.0]hex-3-en-2-ylidene]amino acetate
• IUPAC Traditional name: [(1S,2E,5R)-4-cyano-3,6,6-trimethylbicyclo[3.1.0]hex-3-en-2-ylidene]amino acetate

Database IDs

• PubChem SID: 164240523
• PubChem CID: 7065412

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7577896
• LogD (pH = 7.4): 1.7578183
• Log P: 1.7578187
• Molar Refractivity: 58.7921 cm^3
• Polarizability: 22.48929 Å^3
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds