[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5S)-8-bromo-2-azabicyclo[3.3.1]non-7-ene-2-carboxylate

C25H34BrNO2 — CID 11374579

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5S)-8-bromo-2-azabicyclo[3.3.1]non-7-ene-2-carboxylate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)N2CC[C@@H]3CC=C(Br)[C@H]2C3)C1
InChIInChI=1S/C25H34BrNO2/c1-17-9-11-20(25(2,3)19-7-5-4-6-8-19)23(15-17)29-24(28)27-14-13-18-10-12-21(26)22(27)16-18/h4-8,12,17-18,20,22-23H,9-11,13-16H2,1-3H3/t17-,18+,20-,22-,23-/m1/s1
InChIKeyXBCPPLHPNYHDPC-XIDXOBTMSA-N
MW460.46 g/mol
LogP6.67
Rot. Bonds3

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5S)-8-bromo-2-azabicyclo[3.3.1]non-7-ene-2-carboxylate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5S)-8-bromo-2-azabicyclo[3.3.1]non-7-ene-2-carboxylate (PubChem CID 11374579) has the molecular formula C25H34BrNO2 and a molecular weight of 460.46 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5S)-8-bromo-2-azabicyclo[3.3.1]non-7-ene-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5S)-8-bromo-2-azabicyclo[3.3.1]non-7-ene-2-carboxylate
PubChem CID11374579
Molecular FormulaC25H34BrNO2
Molecular Weight460.46 g/mol
Exact Mass459.18
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5S)-8-bromo-2-azabicyclo[3.3.1]non-7-ene-2-carboxylate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)N2CC[C@@H]3CC=C(Br)[C@H]2C3)C1
InChIInChI=1S/C25H34BrNO2/c1-17-9-11-20(25(2,3)19-7-5-4-6-8-19)23(15-17)29-24(28)27-14-13-18-10-12-21(26)22(27)16-18/h4-8,12,17-18,20,22-23H,9-11,13-16H2,1-3H3/t17-,18+,20-,22-,23-/m1/s1
InChIKeyXBCPPLHPNYHDPC-XIDXOBTMSA-N
XLogP6.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5S)-8-bromo-2-azabicyclo[3.3.1]non-7-ene-2-carboxylate with MolForge

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Related Compounds

[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methoxypiperidine-1-carboxylate
CID 75954697
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-bromoacetate
CID 11121741
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
CID 14288033
[(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-2-hydroxyiminoacetate
CID 177398917
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxocyclopentane-1-carboxylate
CID 102051706
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-3-oxobutanoate
CID 10736626

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5S)-8-bromo-2-azabicyclo[3.3.1]non-7-ene-2-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5S)-8-bromo-2-azabicyclo[3.3.1]non-7-ene-2-carboxylate (CID 11374579) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5S)-8-bromo-2-azabicyclo[3.3.1]non-7-ene-2-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5S)-8-bromo-2-azabicyclo[3.3.1]non-7-ene-2-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5S)-8-bromo-2-azabicyclo[3.3.1]non-7-ene-2-carboxylate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)N2CC[C@@H]3CC=C(Br)[C@H]2C3)C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5S)-8-bromo-2-azabicyclo[3.3.1]non-7-ene-2-carboxylate?
The InChIKey is XBCPPLHPNYHDPC-XIDXOBTMSA-N. The full InChI is InChI=1S/C25H34BrNO2/c1-17-9-11-20(25(2,3)19-7-5-4-6-8-19)23(15-17)29-24(28)27-14-13-18-10-12-21(26)22(27)16-18/h4-8,12,17-18,20,22-23H,9-11,13-16H2,1-3H3/t17-,18+,20-,22-,23-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5S)-8-bromo-2-azabicyclo[3.3.1]non-7-ene-2-carboxylate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5S)-8-bromo-2-azabicyclo[3.3.1]non-7-ene-2-carboxylate has a molecular weight of 460.46 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5S)-8-bromo-2-azabicyclo[3.3.1]non-7-ene-2-carboxylate is sourced from PubChem (CID 11374579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).