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

C28H28N2O5S — CID 24747158

IUPACmethyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(naphthalen-1-ylmethylcarbamoyl)-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)NCc1cccc2ccccc12
InChIInChI=1S/C28H28N2O5S/c1-35-27(31)26-24(19-10-13-22(14-11-19)36(2,33)34)16-21-12-15-25(26)30(21)28(32)29-17-20-8-5-7-18-6-3-4-9-23(18)20/h3-11,13-14,21,25H,12,15-17H2,1-2H3,(H,29,32)/t21-,25+/m0/s1
InChIKeyXCVBDHXATUJINB-SQJMNOBHSA-N
MW504.61 g/mol
LogP4.32
Rot. Bonds5

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

methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747158) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747158
Molecular FormulaC28H28N2O5S
Molecular Weight504.61 g/mol
Exact Mass504.17
IUPAC Namemethyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(naphthalen-1-ylmethylcarbamoyl)-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)NCc1cccc2ccccc12
InChIInChI=1S/C28H28N2O5S/c1-35-27(31)26-24(19-10-13-22(14-11-19)36(2,33)34)16-21-12-15-25(26)30(21)28(32)29-17-20-8-5-7-18-6-3-4-9-23(18)20/h3-11,13-14,21,25H,12,15-17H2,1-2H3,(H,29,32)/t21-,25+/m0/s1
InChIKeyXCVBDHXATUJINB-SQJMNOBHSA-N
XLogP4.32
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747223
(1R,5S)-methyl 8-(4-fluorobenzylcarbamoyl)-3-(naphthalen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067807
methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747171
methyl (1R,5S)-8-(2-methylsulfinylethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747260
methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747284
methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747293
methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747198
methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747229
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747290
methyl (1R,5S)-3-(3-cyanophenyl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44143944
methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747186
methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747256

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747158) is methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(naphthalen-1-ylmethylcarbamoyl)-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)NCc1cccc2ccccc12.
What is the InChIKey of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is XCVBDHXATUJINB-SQJMNOBHSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-35-27(31)26-24(19-10-13-22(14-11-19)36(2,33)34)16-21-12-15-25(26)30(21)28(32)29-17-20-8-5-7-18-6-3-4-9-23(18)20/h3-11,13-14,21,25H,12,15-17H2,1-2H3,(H,29,32)/t21-,25+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).