(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,2-dibromo-1-methylcyclopropane-1-carboxylate

• ChemBase ID: 187194
• Molecular Formular: C15H23Br2NO2
• Molecular Mass: 409.15662
• Monoisotopic Mass: 407.00955298
• SMILES: C1(C(C1)(Br)Br)(C(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C(C1(C)CC1(Br)Br)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C15H23Br2NO2/c1-14(10-15(14,16)17)13(19)20-9-11-5-4-8-18-7-3-2-6-12(11)18/h11-12H,2-10H2,1H3/t11-,12+,14?/m0/s1
• InChIKey: AUIXAFHEMKPMJV-KTYPHDMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,2-dibromo-1-methylcyclopropane-1-carboxylate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,2-dibromo-1-methylcyclopropane-1-carboxylate

Database IDs

• PubChem SID: 164243104
• PubChem CID: 16396760

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.23831975
• LogD (pH = 7.4): 1.2841922
• Log P: 3.168643
• Molar Refractivity: 87.0971 cm^3
• Polarizability: 34.04872 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds