diethyl 2-(4-methylphenyl)sulfonyl-1,3-dioxo-4,4a,5,7-tetrahydropyrrolo[1,2-c]pyrimidine-6,6-dicarboxylate

C20H24N2O8S — CID 44604160

IUPACdiethyl 2-(4-methylphenyl)sulfonyl-1,3-dioxo-4,4a,5,7-tetrahydropyrrolo[1,2-c]pyrimidine-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2CC(=O)N(S(=O)(=O)c3ccc(C)cc3)C(=O)N2C1
InChIInChI=1S/C20H24N2O8S/c1-4-29-17(24)20(18(25)30-5-2)11-14-10-16(23)22(19(26)21(14)12-20)31(27,28)15-8-6-13(3)7-9-15/h6-9,14H,4-5,10-12H2,1-3H3
InChIKeyMUTOYWMEWYYASD-UHFFFAOYSA-N
MW452.49 g/mol
LogP1.22
Rot. Bonds6

About diethyl 2-(4-methylphenyl)sulfonyl-1,3-dioxo-4,4a,5,7-tetrahydropyrrolo[1,2-c]pyrimidine-6,6-dicarboxylate

diethyl 2-(4-methylphenyl)sulfonyl-1,3-dioxo-4,4a,5,7-tetrahydropyrrolo[1,2-c]pyrimidine-6,6-dicarboxylate (PubChem CID 44604160) has the molecular formula C20H24N2O8S and a molecular weight of 452.49 g/mol. Its IUPAC name is diethyl 2-(4-methylphenyl)sulfonyl-1,3-dioxo-4,4a,5,7-tetrahydropyrrolo[1,2-c]pyrimidine-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(4-methylphenyl)sulfonyl-1,3-dioxo-4,4a,5,7-tetrahydropyrrolo[1,2-c]pyrimidine-6,6-dicarboxylate
PubChem CID44604160
Molecular FormulaC20H24N2O8S
Molecular Weight452.49 g/mol
Exact Mass452.13
IUPAC Namediethyl 2-(4-methylphenyl)sulfonyl-1,3-dioxo-4,4a,5,7-tetrahydropyrrolo[1,2-c]pyrimidine-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2CC(=O)N(S(=O)(=O)c3ccc(C)cc3)C(=O)N2C1
InChIInChI=1S/C20H24N2O8S/c1-4-29-17(24)20(18(25)30-5-2)11-14-10-16(23)22(19(26)21(14)12-20)31(27,28)15-8-6-13(3)7-9-15/h6-9,14H,4-5,10-12H2,1-3H3
InChIKeyMUTOYWMEWYYASD-UHFFFAOYSA-N
XLogP1.22
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate
CID 139713306
ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate
CID 135068721
ethyl (2S,3R)-3-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 177405996
ethyl (2S,3R)-2-methyl-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 177480922
diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739
trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999559
diethyl (4Z)-4-but-3-enylidene-2-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
CID 101221269
ethyl 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-5-yl]acetate
CID 69080390
cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999528
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
diethyl 6-(4-methylphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 100937129
diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 15429885

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-methylphenyl)sulfonyl-1,3-dioxo-4,4a,5,7-tetrahydropyrrolo[1,2-c]pyrimidine-6,6-dicarboxylate?
The IUPAC name of diethyl 2-(4-methylphenyl)sulfonyl-1,3-dioxo-4,4a,5,7-tetrahydropyrrolo[1,2-c]pyrimidine-6,6-dicarboxylate (CID 44604160) is diethyl 2-(4-methylphenyl)sulfonyl-1,3-dioxo-4,4a,5,7-tetrahydropyrrolo[1,2-c]pyrimidine-6,6-dicarboxylate.
What is the SMILES notation for diethyl 2-(4-methylphenyl)sulfonyl-1,3-dioxo-4,4a,5,7-tetrahydropyrrolo[1,2-c]pyrimidine-6,6-dicarboxylate?
The canonical SMILES for diethyl 2-(4-methylphenyl)sulfonyl-1,3-dioxo-4,4a,5,7-tetrahydropyrrolo[1,2-c]pyrimidine-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2CC(=O)N(S(=O)(=O)c3ccc(C)cc3)C(=O)N2C1.
What is the InChIKey of diethyl 2-(4-methylphenyl)sulfonyl-1,3-dioxo-4,4a,5,7-tetrahydropyrrolo[1,2-c]pyrimidine-6,6-dicarboxylate?
The InChIKey is MUTOYWMEWYYASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O8S/c1-4-29-17(24)20(18(25)30-5-2)11-14-10-16(23)22(19(26)21(14)12-20)31(27,28)15-8-6-13(3)7-9-15/h6-9,14H,4-5,10-12H2,1-3H3.
What are the key properties of diethyl 2-(4-methylphenyl)sulfonyl-1,3-dioxo-4,4a,5,7-tetrahydropyrrolo[1,2-c]pyrimidine-6,6-dicarboxylate?
diethyl 2-(4-methylphenyl)sulfonyl-1,3-dioxo-4,4a,5,7-tetrahydropyrrolo[1,2-c]pyrimidine-6,6-dicarboxylate has a molecular weight of 452.49 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-methylphenyl)sulfonyl-1,3-dioxo-4,4a,5,7-tetrahydropyrrolo[1,2-c]pyrimidine-6,6-dicarboxylate is sourced from PubChem (CID 44604160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).