ethyl 5-[2-(2-benzamidoacetyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H22N2O6 — CID 55318842

IUPACethyl 5-[2-(2-benzamidoacetyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2ccccc2)c1C
InChIInChI=1S/C20H22N2O6/c1-4-27-20(26)17-12(2)18(22-13(17)3)15(23)11-28-16(24)10-21-19(25)14-8-6-5-7-9-14/h5-9,22H,4,10-11H2,1-3H3,(H,21,25)
InChIKeyAVGHQGFHPJVOBZ-UHFFFAOYSA-N
MW386.40 g/mol
LogP1.96
Rot. Bonds8

About ethyl 5-[2-(2-benzamidoacetyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-(2-benzamidoacetyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55318842) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is ethyl 5-[2-(2-benzamidoacetyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(2-benzamidoacetyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID55318842
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Nameethyl 5-[2-(2-benzamidoacetyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2ccccc2)c1C
InChIInChI=1S/C20H22N2O6/c1-4-27-20(26)17-12(2)18(22-13(17)3)15(23)11-28-16(24)10-21-19(25)14-8-6-5-7-9-14/h5-9,22H,4,10-11H2,1-3H3,(H,21,25)
InChIKeyAVGHQGFHPJVOBZ-UHFFFAOYSA-N
XLogP1.96
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[2-[(3-methoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41448128
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7881895
methyl 5-[2-[2-[(2-methoxybenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 30029794
ethyl 4-[2-[2-[(3,4-diethoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41414803
(2-ethoxy-2-oxoethyl) 2-benzamidoacetate
CID 134093202
ethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5158622
ethyl 5-[(2-benzamidoacetyl)oxymethyl]-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 171978716
ethyl 2,4-dimethyl-5-[2-(2-naphthalen-2-yloxyacetyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 4008038
ethyl 5-[2-(benzhydrylamino)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7971240
ethyl 2,4-dimethyl-5-[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 40564817
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
ethyl 4-[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 16576101

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(2-benzamidoacetyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(2-benzamidoacetyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55318842) is ethyl 5-[2-(2-benzamidoacetyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(2-benzamidoacetyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(2-benzamidoacetyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2ccccc2)c1C.
What is the InChIKey of ethyl 5-[2-(2-benzamidoacetyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is AVGHQGFHPJVOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-4-27-20(26)17-12(2)18(22-13(17)3)15(23)11-28-16(24)10-21-19(25)14-8-6-5-7-9-14/h5-9,22H,4,10-11H2,1-3H3,(H,21,25).
What are the key properties of ethyl 5-[2-(2-benzamidoacetyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(2-benzamidoacetyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 386.40 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(2-benzamidoacetyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55318842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).