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

C19H21N3O7 — CID 7278704

IUPAC2-O-ethyl 4-O-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)O[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C19H21N3O7/c1-5-28-19(25)16-10(2)15(11(3)20-16)18(24)29-12(4)17(23)21-13-8-6-7-9-14(13)22(26)27/h6-9,12,20H,5H2,1-4H3,(H,21,23)/t12-/m1/s1
InChIKeySENKSMCNPSHONO-GFCCVEGCSA-N
MW403.39 g/mol
LogP2.90
Rot. Bonds7

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

2-O-ethyl 4-O-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 7278704) has the molecular formula C19H21N3O7 and a molecular weight of 403.39 g/mol. Its IUPAC name is 2-O-ethyl 4-O-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID7278704
Molecular FormulaC19H21N3O7
Molecular Weight403.39 g/mol
Exact Mass403.14
IUPAC Name2-O-ethyl 4-O-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)O[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C19H21N3O7/c1-5-28-19(25)16-10(2)15(11(3)20-16)18(24)29-12(4)17(23)21-13-8-6-7-9-14(13)22(26)27/h6-9,12,20H,5H2,1-4H3,(H,21,23)/t12-/m1/s1
InChIKeySENKSMCNPSHONO-GFCCVEGCSA-N
XLogP2.90
TPSA140.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-O-ethyl 4-O-[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198820
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CID 7278481
2-O-ethyl 4-O-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198438
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-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501870
2-O-ethyl 4-O-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
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2-O-ethyl 4-O-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2638956
4-O-ethyl 2-O-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634414
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CID 8658630
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CID 7439217
[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 7278704) is 2-O-ethyl 4-O-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)O[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])c1C.
What is the InChIKey of 2-O-ethyl 4-O-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is SENKSMCNPSHONO-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21N3O7/c1-5-28-19(25)16-10(2)15(11(3)20-16)18(24)29-12(4)17(23)21-13-8-6-7-9-14(13)22(26)27/h6-9,12,20H,5H2,1-4H3,(H,21,23)/t12-/m1/s1.
What are the key properties of 2-O-ethyl 4-O-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-ethyl 4-O-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 403.39 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 7278704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).