methyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate

C21H18BrNO3 — CID 24795943

IUPACmethyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(C#N)[C@@H](c2ccc(Br)cc2)CC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C21H18BrNO3/c1-26-20(25)21(13-23)18(14-5-3-2-4-6-14)11-17(24)12-19(21)15-7-9-16(22)10-8-15/h2-10,18-19H,11-12H2,1H3/t18-,19+,21-/m0/s1
InChIKeyYUFSHXVFFSFLCG-ZVDOUQERSA-N
MW412.28 g/mol
LogP4.36
Rot. Bonds3

About methyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate

methyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate (PubChem CID 24795943) has the molecular formula C21H18BrNO3 and a molecular weight of 412.28 g/mol. Its IUPAC name is methyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
PubChem CID24795943
Molecular FormulaC21H18BrNO3
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Namemethyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(C#N)[C@@H](c2ccc(Br)cc2)CC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C21H18BrNO3/c1-26-20(25)21(13-23)18(14-5-3-2-4-6-14)11-17(24)12-19(21)15-7-9-16(22)10-8-15/h2-10,18-19H,11-12H2,1H3/t18-,19+,21-/m0/s1
InChIKeyYUFSHXVFFSFLCG-ZVDOUQERSA-N
XLogP4.36
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl (1S,2S,6S)-2-(4-chlorophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 102597373
methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate
CID 118237237
1-methyl-4-oxo-2,6-diphenylcyclohexane-1-carbonitrile
CID 69303844
trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 102122342
methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate
CID 11207214
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
methyl (1R,2R,3S,3aR)-2-(4-bromophenyl)-3-cyano-1-(phenylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 98147163
ethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate
CID 11451340
methyl (1S,2S,4R)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate
CID 134918554
cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
CID 71511985
methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate
CID 85085864
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate (CID 24795943) is methyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate is COC(=O)[C@]1(C#N)[C@@H](c2ccc(Br)cc2)CC(=O)C[C@H]1c1ccccc1.
What is the InChIKey of methyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate?
The InChIKey is YUFSHXVFFSFLCG-ZVDOUQERSA-N. The full InChI is InChI=1S/C21H18BrNO3/c1-26-20(25)21(13-23)18(14-5-3-2-4-6-14)11-17(24)12-19(21)15-7-9-16(22)10-8-15/h2-10,18-19H,11-12H2,1H3/t18-,19+,21-/m0/s1.
What are the key properties of methyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate?
methyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate has a molecular weight of 412.28 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 24795943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).