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

C23H30N2O5S — CID 24747229

IUPACmethyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1
InChIInChI=1S/C23H30N2O5S/c1-30-22(26)21-19(15-8-11-18(12-9-15)31(2,28)29)14-17-10-13-20(21)25(17)23(27)24-16-6-4-3-5-7-16/h8-9,11-12,16-17,20H,3-7,10,13-14H2,1-2H3,(H,24,27)/t17-,20+/m0/s1
InChIKeyPBZINSIAANDJFZ-FXAWDEMLSA-N
MW446.57 g/mol
LogP3.30
Rot. Bonds4

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

methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747229) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747229
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Namemethyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1
InChIInChI=1S/C23H30N2O5S/c1-30-22(26)21-19(15-8-11-18(12-9-15)31(2,28)29)14-17-10-13-20(21)25(17)23(27)24-16-6-4-3-5-7-16/h8-9,11-12,16-17,20H,3-7,10,13-14H2,1-2H3,(H,24,27)/t17-,20+/m0/s1
InChIKeyPBZINSIAANDJFZ-FXAWDEMLSA-N
XLogP3.30
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747229) is methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1.
What is the InChIKey of methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is PBZINSIAANDJFZ-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-30-22(26)21-19(15-8-11-18(12-9-15)31(2,28)29)14-17-10-13-20(21)25(17)23(27)24-16-6-4-3-5-7-16/h8-9,11-12,16-17,20H,3-7,10,13-14H2,1-2H3,(H,24,27)/t17-,20+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 446.57 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).