methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C29H33FN2O4 — CID 25067910

IUPACmethyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1
InChIInChI=1S/C29H33FN2O4/c1-35-28(33)27-24(23-14-12-20(30)16-26(23)36-18-19-8-4-2-5-9-19)17-22-13-15-25(27)32(22)29(34)31-21-10-6-3-7-11-21/h2,4-5,8-9,12,14,16,21-22,25H,3,6-7,10-11,13,15,17-18H2,1H3,(H,31,34)/t22-,25+/m0/s1
InChIKeyPFOHKICGWFMQEN-WIOPSUGQSA-N
MW492.59 g/mol
LogP5.61
Rot. Bonds6

About methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067910) has the molecular formula C29H33FN2O4 and a molecular weight of 492.59 g/mol. Its IUPAC name is methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067910
Molecular FormulaC29H33FN2O4
Molecular Weight492.59 g/mol
Exact Mass492.24
IUPAC Namemethyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1
InChIInChI=1S/C29H33FN2O4/c1-35-28(33)27-24(23-14-12-20(30)16-26(23)36-18-19-8-4-2-5-9-19)17-22-13-15-25(27)32(22)29(34)31-21-10-6-3-7-11-21/h2,4-5,8-9,12,14,16,21-22,25H,3,6-7,10-11,13,15,17-18H2,1H3,(H,31,34)/t22-,25+/m0/s1
InChIKeyPFOHKICGWFMQEN-WIOPSUGQSA-N
XLogP5.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068035
methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067970
methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067912
methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,3-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747288
methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068093
methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747186
methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747323
dimethyl 3-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388008
dimethyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 78357965
1-[4-fluoro-2-(2-phenylmethoxyphenyl)phenyl]ethanone
CID 172649387
1-cyclohexyl-3-(4-fluoro-2-methoxyphenyl)urea
CID 47202448
methyl 2-(cyclohexanecarbonyl)-5-methoxy-4-phenylmethoxybenzoate
CID 142496966

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067910) is methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1.
What is the InChIKey of methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is PFOHKICGWFMQEN-WIOPSUGQSA-N. The full InChI is InChI=1S/C29H33FN2O4/c1-35-28(33)27-24(23-14-12-20(30)16-26(23)36-18-19-8-4-2-5-9-19)17-22-13-15-25(27)32(22)29(34)31-21-10-6-3-7-11-21/h2,4-5,8-9,12,14,16,21-22,25H,3,6-7,10-11,13,15,17-18H2,1H3,(H,31,34)/t22-,25+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 492.59 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).