1-benzyl-5-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]pyrrole-2-carboxylic acid

C20H22N2O6 — CID 69374181

IUPAC1-benzyl-5-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]pyrrole-2-carboxylic acid
SMILESCCOC(=O)C(=CNc1ccc(C(=O)O)n1Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C20H22N2O6/c1-3-27-19(25)15(20(26)28-4-2)12-21-17-11-10-16(18(23)24)22(17)13-14-8-6-5-7-9-14/h5-12,21H,3-4,13H2,1-2H3,(H,23,24)
InChIKeyYOBWDTYHWBCHTR-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.66
Rot. Bonds9

About 1-benzyl-5-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]pyrrole-2-carboxylic acid

1-benzyl-5-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]pyrrole-2-carboxylic acid (PubChem CID 69374181) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 1-benzyl-5-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]pyrrole-2-carboxylic acid
PubChem CID69374181
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name1-benzyl-5-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]pyrrole-2-carboxylic acid
SMILESCCOC(=O)C(=CNc1ccc(C(=O)O)n1Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C20H22N2O6/c1-3-27-19(25)15(20(26)28-4-2)12-21-17-11-10-16(18(23)24)22(17)13-14-8-6-5-7-9-14/h5-12,21H,3-4,13H2,1-2H3,(H,23,24)
InChIKeyYOBWDTYHWBCHTR-UHFFFAOYSA-N
XLogP2.66
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[[2-(1-benzylpiperidin-4-yl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate
CID 135257993
diethyl 2-[[(3-phenylmethoxypyrazin-2-yl)amino]methylidene]propanedioate
CID 15048492
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
diethyl 2-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]propanedioate
CID 14868458
diethyl 2-[(2-benzoylanilino)methylidene]propanedioate
CID 45050878
diethyl 2-[[3-(benzylcarbamoyl)anilino]methylidene]propanedioate
CID 11610943
diethyl 2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]methylidene]propanedioate
CID 12766611
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
diethyl 2-[[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate
CID 11314925
diethyl 2-[[(8-methylimidazo[1,2-a]pyridin-3-yl)amino]methylidene]propanedioate
CID 12913361
diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate
CID 12529566
diethyl 2-[[[2-(dimethylamino)quinazolin-4-yl]amino]methylidene]propanedioate
CID 13060475

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]pyrrole-2-carboxylic acid?
The IUPAC name of 1-benzyl-5-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]pyrrole-2-carboxylic acid (CID 69374181) is 1-benzyl-5-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-5-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]pyrrole-2-carboxylic acid is CCOC(=O)C(=CNc1ccc(C(=O)O)n1Cc1ccccc1)C(=O)OCC.
What is the InChIKey of 1-benzyl-5-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]pyrrole-2-carboxylic acid?
The InChIKey is YOBWDTYHWBCHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-3-27-19(25)15(20(26)28-4-2)12-21-17-11-10-16(18(23)24)22(17)13-14-8-6-5-7-9-14/h5-12,21H,3-4,13H2,1-2H3,(H,23,24).
What are the key properties of 1-benzyl-5-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]pyrrole-2-carboxylic acid?
1-benzyl-5-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]pyrrole-2-carboxylic acid has a molecular weight of 386.40 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]pyrrole-2-carboxylic acid is sourced from PubChem (CID 69374181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).