1-[(1S,5R)-3-amino-6,6-dimethylbicyclo[3.1.0]hex-2-en-2-yl]ethan-1-one

• ChemBase ID: 183320
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: [C@@H]12C([C@@H]1CC(=C2C(=O)C)N)(C)C
• Canonical SMILES: NC1=C(C(=O)C)[C@H]2[C@@H](C1)C2(C)C
• InChI: InChI=1S/C10H15NO/c1-5(12)8-7(11)4-6-9(8)10(6,2)3/h6,9H,4,11H2,1-3H3/t6-,9-/m1/s1
• InChIKey: ATRIWDXNPRKJRB-HZGVNTEJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-amino-6,6-dimethylbicyclo[3.1.0]hex-2-en-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-amino-6,6-dimethylbicyclo[3.1.0]hex-2-en-2-yl]ethanone

Database IDs

• PubChem SID: 164239230
• PubChem CID: 15931863

CALCULATED PROPERTIES

• Acid pKa: 19.190397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24975522
• LogD (pH = 7.4): 0.4119601
• Log P: 0.41447562
• Molar Refractivity: 49.0934 cm^3
• Polarizability: 18.655918 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds