4-(carboxymethylamino)-3-ethoxycarbonyl-5-oxo-1-phenyl-2H-pyrrole-2-carboxylic acid

C16H16N2O7 — CID 11638821

IUPAC4-(carboxymethylamino)-3-ethoxycarbonyl-5-oxo-1-phenyl-2H-pyrrole-2-carboxylic acid
SMILESCCOC(=O)C1=C(NCC(=O)O)C(=O)N(c2ccccc2)C1C(=O)O
InChIInChI=1S/C16H16N2O7/c1-2-25-16(24)11-12(17-8-10(19)20)14(21)18(13(11)15(22)23)9-6-4-3-5-7-9/h3-7,13,17H,2,8H2,1H3,(H,19,20)(H,22,23)
InChIKeyBIOQHTJTRQZPPF-UHFFFAOYSA-N
MW348.31 g/mol
LogP-0.02
Rot. Bonds7

About 4-(carboxymethylamino)-3-ethoxycarbonyl-5-oxo-1-phenyl-2H-pyrrole-2-carboxylic acid

4-(carboxymethylamino)-3-ethoxycarbonyl-5-oxo-1-phenyl-2H-pyrrole-2-carboxylic acid (PubChem CID 11638821) has the molecular formula C16H16N2O7 and a molecular weight of 348.31 g/mol. Its IUPAC name is 4-(carboxymethylamino)-3-ethoxycarbonyl-5-oxo-1-phenyl-2H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(carboxymethylamino)-3-ethoxycarbonyl-5-oxo-1-phenyl-2H-pyrrole-2-carboxylic acid
PubChem CID11638821
Molecular FormulaC16H16N2O7
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC Name4-(carboxymethylamino)-3-ethoxycarbonyl-5-oxo-1-phenyl-2H-pyrrole-2-carboxylic acid
SMILESCCOC(=O)C1=C(NCC(=O)O)C(=O)N(c2ccccc2)C1C(=O)O
InChIInChI=1S/C16H16N2O7/c1-2-25-16(24)11-12(17-8-10(19)20)14(21)18(13(11)15(22)23)9-6-4-3-5-7-9/h3-7,13,17H,2,8H2,1H3,(H,19,20)(H,22,23)
InChIKeyBIOQHTJTRQZPPF-UHFFFAOYSA-N
XLogP-0.02
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate
CID 101257938
ethyl 4-(hydroxyamino)-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 4996263
ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 162663143
ethyl 4-(4-methoxyanilino)-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 162674101
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220
2-[(3S)-4-ethoxycarbonyl-5-methyl-2-oxo-1-phenyl-3H-pyrrol-3-yl]acetic acid
CID 776681
ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54726189
ethyl 6-methyl-1,2,3,4-tetraphenyl-2,4-dihydropyrimidine-5-carboxylate
CID 45064251
ethyl (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54737892
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate
CID 23446953
ethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
CID 54679389

Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethylamino)-3-ethoxycarbonyl-5-oxo-1-phenyl-2H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(carboxymethylamino)-3-ethoxycarbonyl-5-oxo-1-phenyl-2H-pyrrole-2-carboxylic acid (CID 11638821) is 4-(carboxymethylamino)-3-ethoxycarbonyl-5-oxo-1-phenyl-2H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(carboxymethylamino)-3-ethoxycarbonyl-5-oxo-1-phenyl-2H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(carboxymethylamino)-3-ethoxycarbonyl-5-oxo-1-phenyl-2H-pyrrole-2-carboxylic acid is CCOC(=O)C1=C(NCC(=O)O)C(=O)N(c2ccccc2)C1C(=O)O.
What is the InChIKey of 4-(carboxymethylamino)-3-ethoxycarbonyl-5-oxo-1-phenyl-2H-pyrrole-2-carboxylic acid?
The InChIKey is BIOQHTJTRQZPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7/c1-2-25-16(24)11-12(17-8-10(19)20)14(21)18(13(11)15(22)23)9-6-4-3-5-7-9/h3-7,13,17H,2,8H2,1H3,(H,19,20)(H,22,23).
What are the key properties of 4-(carboxymethylamino)-3-ethoxycarbonyl-5-oxo-1-phenyl-2H-pyrrole-2-carboxylic acid?
4-(carboxymethylamino)-3-ethoxycarbonyl-5-oxo-1-phenyl-2H-pyrrole-2-carboxylic acid has a molecular weight of 348.31 g/mol, XLogP of -0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethylamino)-3-ethoxycarbonyl-5-oxo-1-phenyl-2H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 11638821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).