methyl 2-(2-methoxy-2-oxoethyl)-1-(2-methylsulfonyloxyethyl)-4-(2-phenylethyl)pyrrole-3-carboxylate

C20H25NO7S — CID 12608032

IUPACmethyl 2-(2-methoxy-2-oxoethyl)-1-(2-methylsulfonyloxyethyl)-4-(2-phenylethyl)pyrrole-3-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)c(CCc2ccccc2)cn1CCOS(C)(=O)=O
InChIInChI=1S/C20H25NO7S/c1-26-18(22)13-17-19(20(23)27-2)16(10-9-15-7-5-4-6-8-15)14-21(17)11-12-28-29(3,24)25/h4-8,14H,9-13H2,1-3H3
InChIKeyCPUPXUJOLSVXJH-UHFFFAOYSA-N
MW423.49 g/mol
LogP1.75
Rot. Bonds10

About methyl 2-(2-methoxy-2-oxoethyl)-1-(2-methylsulfonyloxyethyl)-4-(2-phenylethyl)pyrrole-3-carboxylate

methyl 2-(2-methoxy-2-oxoethyl)-1-(2-methylsulfonyloxyethyl)-4-(2-phenylethyl)pyrrole-3-carboxylate (PubChem CID 12608032) has the molecular formula C20H25NO7S and a molecular weight of 423.49 g/mol. Its IUPAC name is methyl 2-(2-methoxy-2-oxoethyl)-1-(2-methylsulfonyloxyethyl)-4-(2-phenylethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methoxy-2-oxoethyl)-1-(2-methylsulfonyloxyethyl)-4-(2-phenylethyl)pyrrole-3-carboxylate
PubChem CID12608032
Molecular FormulaC20H25NO7S
Molecular Weight423.49 g/mol
Exact Mass423.14
IUPAC Namemethyl 2-(2-methoxy-2-oxoethyl)-1-(2-methylsulfonyloxyethyl)-4-(2-phenylethyl)pyrrole-3-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)c(CCc2ccccc2)cn1CCOS(C)(=O)=O
InChIInChI=1S/C20H25NO7S/c1-26-18(22)13-17-19(20(23)27-2)16(10-9-15-7-5-4-6-8-15)14-21(17)11-12-28-29(3,24)25/h4-8,14H,9-13H2,1-3H3
InChIKeyCPUPXUJOLSVXJH-UHFFFAOYSA-N
XLogP1.75
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 6-bromo-2-fluoro-3-(2-phenylethyl)benzoate
CID 167638508
methyl 2-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethyl]benzoate
CID 122573177
methyl 2-(2-phenylethyl)benzoate
CID 59701000
CID 172801156
CID 172801156
methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate
CID 102252868
(2-phenylethylamino) methanesulfonate
CID 87093071
methyl 2-(2-methylsulfonyloxyphenyl)acetate
CID 140986015
methyl 2-[5-(2-phenylethyl)-3-pyridinyl]acetate
CID 177349061
methyl 3-[2-(2-phenylethoxy)ethylsulfamoyl]propanoate
CID 18779052
methyl 1-(2-cyanoethyl)-3-(2-phenylethyl)indole-5-carboxylate
CID 139537377
carbon dioxide;methyl 2-phenylacetate
CID 159198536
2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118796291

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methoxy-2-oxoethyl)-1-(2-methylsulfonyloxyethyl)-4-(2-phenylethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 2-(2-methoxy-2-oxoethyl)-1-(2-methylsulfonyloxyethyl)-4-(2-phenylethyl)pyrrole-3-carboxylate (CID 12608032) is methyl 2-(2-methoxy-2-oxoethyl)-1-(2-methylsulfonyloxyethyl)-4-(2-phenylethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-(2-methoxy-2-oxoethyl)-1-(2-methylsulfonyloxyethyl)-4-(2-phenylethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-(2-methoxy-2-oxoethyl)-1-(2-methylsulfonyloxyethyl)-4-(2-phenylethyl)pyrrole-3-carboxylate is COC(=O)Cc1c(C(=O)OC)c(CCc2ccccc2)cn1CCOS(C)(=O)=O.
What is the InChIKey of methyl 2-(2-methoxy-2-oxoethyl)-1-(2-methylsulfonyloxyethyl)-4-(2-phenylethyl)pyrrole-3-carboxylate?
The InChIKey is CPUPXUJOLSVXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO7S/c1-26-18(22)13-17-19(20(23)27-2)16(10-9-15-7-5-4-6-8-15)14-21(17)11-12-28-29(3,24)25/h4-8,14H,9-13H2,1-3H3.
What are the key properties of methyl 2-(2-methoxy-2-oxoethyl)-1-(2-methylsulfonyloxyethyl)-4-(2-phenylethyl)pyrrole-3-carboxylate?
methyl 2-(2-methoxy-2-oxoethyl)-1-(2-methylsulfonyloxyethyl)-4-(2-phenylethyl)pyrrole-3-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 1.75, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methoxy-2-oxoethyl)-1-(2-methylsulfonyloxyethyl)-4-(2-phenylethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 12608032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).