ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H21NO6 — CID 7669706

IUPACethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc(C=O)cc2)c1C
InChIInChI=1S/C20H21NO6/c1-5-26-20(25)16-11(2)17(21-12(16)3)18(23)13(4)27-19(24)15-8-6-14(10-22)7-9-15/h6-10,13,21H,5H2,1-4H3/t13-/m1/s1
InChIKeyCSCGKBISQDTQJF-CYBMUJFWSA-N
MW371.39 g/mol
LogP3.05
Rot. Bonds7

About ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7669706) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7669706
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Nameethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc(C=O)cc2)c1C
InChIInChI=1S/C20H21NO6/c1-5-26-20(25)16-11(2)17(21-12(16)3)18(23)13(4)27-19(24)15-8-6-14(10-22)7-9-15/h6-10,13,21H,5H2,1-4H3/t13-/m1/s1
InChIKeyCSCGKBISQDTQJF-CYBMUJFWSA-N
XLogP3.05
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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-[(2S)-2-(4-butoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7844831
ethyl 5-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7968106
ethyl 5-[2-(4-formylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3391488
4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521
methyl 5-[2-(4-ethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525171
ethyl 2,4-dimethyl-5-[(2S)-2-(3-methyl-4-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7759709
ethyl 2,4-dimethyl-5-[(2S)-2-(5-methylthiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7837938
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8650467
ethyl 5-[2-(4-chloro-3-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16537974

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7669706) is ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc(C=O)cc2)c1C.
What is the InChIKey of ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is CSCGKBISQDTQJF-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21NO6/c1-5-26-20(25)16-11(2)17(21-12(16)3)18(23)13(4)27-19(24)15-8-6-14(10-22)7-9-15/h6-10,13,21H,5H2,1-4H3/t13-/m1/s1.
What are the key properties of ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7669706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).