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

C20H26N2O6S2 — CID 24747260

IUPACmethyl (1R,5S)-8-(2-methylsulfinylethylcarbamoyl)-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)NCCS(C)=O
InChIInChI=1S/C20H26N2O6S2/c1-28-19(23)18-16(13-4-7-15(8-5-13)30(3,26)27)12-14-6-9-17(18)22(14)20(24)21-10-11-29(2)25/h4-5,7-8,14,17H,6,9-12H2,1-3H3,(H,21,24)/t14-,17+,29?/m0/s1
InChIKeyBCBHFKBTYLWTMV-PHFJJQSESA-N
MW454.57 g/mol
LogP1.34
Rot. Bonds6

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

methyl (1R,5S)-8-(2-methylsulfinylethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747260) has the molecular formula C20H26N2O6S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is methyl (1R,5S)-8-(2-methylsulfinylethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(2-methylsulfinylethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747260
Molecular FormulaC20H26N2O6S2
Molecular Weight454.57 g/mol
Exact Mass454.12
IUPAC Namemethyl (1R,5S)-8-(2-methylsulfinylethylcarbamoyl)-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)NCCS(C)=O
InChIInChI=1S/C20H26N2O6S2/c1-28-19(23)18-16(13-4-7-15(8-5-13)30(3,26)27)12-14-6-9-17(18)22(14)20(24)21-10-11-29(2)25/h4-5,7-8,14,17H,6,9-12H2,1-3H3,(H,21,24)/t14-,17+,29?/m0/s1
InChIKeyBCBHFKBTYLWTMV-PHFJJQSESA-N
XLogP1.34
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747225
methyl (1R,5S)-8-(4-methylpiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747307
methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747171
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 6-[(benzenesulfonyl)methyl]-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 24789612
methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747158
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-(4-methylsulfonylphenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747294
methyl (1R,5S)-8-(4-hydroxypiperidine-1-carbonyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747318

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(2-methylsulfinylethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(2-methylsulfinylethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747260) is methyl (1R,5S)-8-(2-methylsulfinylethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-(2-methylsulfinylethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(2-methylsulfinylethylcarbamoyl)-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)NCCS(C)=O.
What is the InChIKey of methyl (1R,5S)-8-(2-methylsulfinylethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is BCBHFKBTYLWTMV-PHFJJQSESA-N. The full InChI is InChI=1S/C20H26N2O6S2/c1-28-19(23)18-16(13-4-7-15(8-5-13)30(3,26)27)12-14-6-9-17(18)22(14)20(24)21-10-11-29(2)25/h4-5,7-8,14,17H,6,9-12H2,1-3H3,(H,21,24)/t14-,17+,29?/m0/s1.
What are the key properties of methyl (1R,5S)-8-(2-methylsulfinylethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(2-methylsulfinylethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(2-methylsulfinylethylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).