2-O-[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C21H24N2O6 — CID 7634356

IUPAC2-O-[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)c2ccc(NC(C)=O)cc2)c1C
InChIInChI=1S/C21H24N2O6/c1-6-28-20(26)17-11(2)18(22-12(17)3)21(27)29-13(4)19(25)15-7-9-16(10-8-15)23-14(5)24/h7-10,13,22H,6H2,1-5H3,(H,23,24)/t13-/m1/s1
InChIKeyCIAANUSODVGHDP-CYBMUJFWSA-N
MW400.43 g/mol
LogP3.19
Rot. Bonds7

About 2-O-[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 7634356) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-O-[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID7634356
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name2-O-[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)c2ccc(NC(C)=O)cc2)c1C
InChIInChI=1S/C21H24N2O6/c1-6-28-20(26)17-11(2)18(22-12(17)3)21(27)29-13(4)19(25)15-7-9-16(10-8-15)23-14(5)24/h7-10,13,22H,6H2,1-5H3,(H,23,24)/t13-/m1/s1
InChIKeyCIAANUSODVGHDP-CYBMUJFWSA-N
XLogP3.19
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278474
4-O-ethyl 2-O-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278339
2-O-ethyl 4-O-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278697
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597880
2-O-ethyl 4-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278691
4-O-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198525
2-O-ethyl 4-O-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198438
ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7781166
ethyl 5-[(2S)-2-(4-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8580786
ethyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7861994
ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7669706
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7277347

Frequently Asked Questions

What is the IUPAC name of 2-O-[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 7634356) is 2-O-[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)c2ccc(NC(C)=O)cc2)c1C.
What is the InChIKey of 2-O-[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is CIAANUSODVGHDP-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-6-28-20(26)17-11(2)18(22-12(17)3)21(27)29-13(4)19(25)15-7-9-16(10-8-15)23-14(5)24/h7-10,13,22H,6H2,1-5H3,(H,23,24)/t13-/m1/s1.
What are the key properties of 2-O-[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 400.43 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 7634356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).