ethyl 2,4-dimethyl-5-[(2S)-2-(3-methyl-4-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate

C20H22N2O7 — CID 7759709

IUPACethyl 2,4-dimethyl-5-[(2S)-2-(3-methyl-4-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1C
InChIInChI=1S/C20H22N2O7/c1-6-28-20(25)16-11(3)17(21-12(16)4)18(23)13(5)29-19(24)14-7-8-15(22(26)27)10(2)9-14/h7-9,13,21H,6H2,1-5H3/t13-/m0/s1
InChIKeyFJKTXQJGRNDYOK-ZDUSSCGKSA-N
MW402.40 g/mol
LogP3.45
Rot. Bonds7

About ethyl 2,4-dimethyl-5-[(2S)-2-(3-methyl-4-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[(2S)-2-(3-methyl-4-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 7759709) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(2S)-2-(3-methyl-4-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(2S)-2-(3-methyl-4-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
PubChem CID7759709
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Nameethyl 2,4-dimethyl-5-[(2S)-2-(3-methyl-4-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1C
InChIInChI=1S/C20H22N2O7/c1-6-28-20(25)16-11(3)17(21-12(16)4)18(23)13(5)29-19(24)14-7-8-15(22(26)27)10(2)9-14/h7-9,13,21H,6H2,1-5H3/t13-/m0/s1
InChIKeyFJKTXQJGRNDYOK-ZDUSSCGKSA-N
XLogP3.45
TPSA128.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
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

ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylsulfonyl-3-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 2475962
ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylsulfonyl-3-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 2475964
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-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7968106
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
4-O-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198525
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630220
ethyl 5-[2-(4-chloro-3-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16537974
ethyl 5-[(2S)-2-(4-butoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7844831
ethyl 2,4-dimethyl-5-[2-(3-methylfuran-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 18099065

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(2S)-2-(3-methyl-4-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(2S)-2-(3-methyl-4-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate (CID 7759709) is ethyl 2,4-dimethyl-5-[(2S)-2-(3-methyl-4-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(2S)-2-(3-methyl-4-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(2S)-2-(3-methyl-4-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(2S)-2-(3-methyl-4-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is FJKTXQJGRNDYOK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-6-28-20(25)16-11(3)17(21-12(16)4)18(23)13(5)29-19(24)14-7-8-15(22(26)27)10(2)9-14/h7-9,13,21H,6H2,1-5H3/t13-/m0/s1.
What are the key properties of ethyl 2,4-dimethyl-5-[(2S)-2-(3-methyl-4-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(2S)-2-(3-methyl-4-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 402.40 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(2S)-2-(3-methyl-4-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7759709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).