tert-butyl 3-(1-methoxyethyl)-4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-1-carboxylate

C20H27NO6S — CID 23242788

IUPACtert-butyl 3-(1-methoxyethyl)-4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-1-carboxylate
SMILESCOC(C)C1=C(C)C(=O)N(C(=O)OC(C)(C)C)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H27NO6S/c1-12-8-10-15(11-9-12)28(24,25)18-16(14(3)26-7)13(2)17(22)21(18)19(23)27-20(4,5)6/h8-11,14,18H,1-7H3
InChIKeyJSPMVSBVKPCEMQ-UHFFFAOYSA-N
MW409.50 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl 3-(1-methoxyethyl)-4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl 3-(1-methoxyethyl)-4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 23242788) has the molecular formula C20H27NO6S and a molecular weight of 409.50 g/mol. Its IUPAC name is tert-butyl 3-(1-methoxyethyl)-4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-methoxyethyl)-4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID23242788
Molecular FormulaC20H27NO6S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC Nametert-butyl 3-(1-methoxyethyl)-4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-1-carboxylate
SMILESCOC(C)C1=C(C)C(=O)N(C(=O)OC(C)(C)C)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H27NO6S/c1-12-8-10-15(11-9-12)28(24,25)18-16(14(3)26-7)13(2)17(22)21(18)19(23)27-20(4,5)6/h8-11,14,18H,1-7H3
InChIKeyJSPMVSBVKPCEMQ-UHFFFAOYSA-N
XLogP3.22
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-methoxyethyl)-4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-methoxyethyl)-4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-1-carboxylate (CID 23242788) is tert-butyl 3-(1-methoxyethyl)-4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-methoxyethyl)-4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-methoxyethyl)-4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-1-carboxylate is COC(C)C1=C(C)C(=O)N(C(=O)OC(C)(C)C)C1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl 3-(1-methoxyethyl)-4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is JSPMVSBVKPCEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6S/c1-12-8-10-15(11-9-12)28(24,25)18-16(14(3)26-7)13(2)17(22)21(18)19(23)27-20(4,5)6/h8-11,14,18H,1-7H3.
What are the key properties of tert-butyl 3-(1-methoxyethyl)-4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl 3-(1-methoxyethyl)-4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 409.50 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-methoxyethyl)-4-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 23242788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).