[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate

C16H14N2O6 — CID 8549923

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)c1ccc[nH]1)OCO2
InChIInChI=1S/C16H14N2O6/c1-9(19)10-5-13-14(24-8-23-13)6-12(10)18-15(20)7-22-16(21)11-3-2-4-17-11/h2-6,17H,7-8H2,1H3,(H,18,20)
InChIKeyFQSONWFMTAKZMK-UHFFFAOYSA-N
MW330.30 g/mol
LogP1.74
Rot. Bonds5

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate (PubChem CID 8549923) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
PubChem CID8549923
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)c1ccc[nH]1)OCO2
InChIInChI=1S/C16H14N2O6/c1-9(19)10-5-13-14(24-8-23-13)6-12(10)18-15(20)7-22-16(21)11-3-2-4-17-11/h2-6,17H,7-8H2,1H3,(H,18,20)
InChIKeyFQSONWFMTAKZMK-UHFFFAOYSA-N
XLogP1.74
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-phenylbenzoate
CID 40695914
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate
CID 18194520
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7506095
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834337
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613319
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715103
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 7256866
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7234172
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544072
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 32960371
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418988
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655879

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate (CID 8549923) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate is CC(=O)c1cc2c(cc1NC(=O)COC(=O)c1ccc[nH]1)OCO2.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The InChIKey is FQSONWFMTAKZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-9(19)10-5-13-14(24-8-23-13)6-12(10)18-15(20)7-22-16(21)11-3-2-4-17-11/h2-6,17H,7-8H2,1H3,(H,18,20).
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate has a molecular weight of 330.30 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8549923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).