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

C20H26N2O5S — CID 24747284

IUPACmethyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(S(C)(=O)=O)cc1)C2
InChIInChI=1S/C20H26N2O5S/c1-4-11-21-20(24)22-14-7-10-17(22)18(19(23)27-2)16(12-14)13-5-8-15(9-6-13)28(3,25)26/h5-6,8-9,14,17H,4,7,10-12H2,1-3H3,(H,21,24)/t14-,17+/m0/s1
InChIKeyZZIGVTYRHFWTPS-WMLDXEAASA-N
MW406.50 g/mol
LogP2.37
Rot. Bonds5

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

methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747284) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747284
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Namemethyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(S(C)(=O)=O)cc1)C2
InChIInChI=1S/C20H26N2O5S/c1-4-11-21-20(24)22-14-7-10-17(22)18(19(23)27-2)16(12-14)13-5-8-15(9-6-13)28(3,25)26/h5-6,8-9,14,17H,4,7,10-12H2,1-3H3,(H,21,24)/t14-,17+/m0/s1
InChIKeyZZIGVTYRHFWTPS-WMLDXEAASA-N
XLogP2.37
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747284) is methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(S(C)(=O)=O)cc1)C2.
What is the InChIKey of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is ZZIGVTYRHFWTPS-WMLDXEAASA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-4-11-21-20(24)22-14-7-10-17(22)18(19(23)27-2)16(12-14)13-5-8-15(9-6-13)28(3,25)26/h5-6,8-9,14,17H,4,7,10-12H2,1-3H3,(H,21,24)/t14-,17+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 406.50 g/mol, XLogP of 2.37, 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-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).