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

C21H24N2O7 — CID 41448128

IUPACethyl 4-[2-[2-[(3-methoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)CNC(=O)c2cccc(OC)c2)c1C
InChIInChI=1S/C21H24N2O7/c1-5-29-21(27)19-12(2)18(13(3)23-19)16(24)11-30-17(25)10-22-20(26)14-7-6-8-15(9-14)28-4/h6-9,23H,5,10-11H2,1-4H3,(H,22,26)
InChIKeyNSPUIOBFRFCQSC-UHFFFAOYSA-N
MW416.43 g/mol
LogP1.97
Rot. Bonds9

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

ethyl 4-[2-[2-[(3-methoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 41448128) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is ethyl 4-[2-[2-[(3-methoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[(3-methoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID41448128
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Nameethyl 4-[2-[2-[(3-methoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)CNC(=O)c2cccc(OC)c2)c1C
InChIInChI=1S/C21H24N2O7/c1-5-29-21(27)19-12(2)18(13(3)23-19)16(24)11-30-17(25)10-22-20(26)14-7-6-8-15(9-14)28-4/h6-9,23H,5,10-11H2,1-4H3,(H,22,26)
InChIKeyNSPUIOBFRFCQSC-UHFFFAOYSA-N
XLogP1.97
TPSA123.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7881895
ethyl 4-[2-[2-[(3,4-diethoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41414803
ethyl 5-[2-(2-benzamidoacetyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55318842
phenacyl 2-[(3-methoxybenzoyl)amino]acetate
CID 2165686
methyl 5-[2-[2-[(3-methoxybenzoyl)amino]acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55320651
methyl 5-[2-[2-[(2-methoxybenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 30029794
[2-(3-methoxyphenyl)-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 18283692
ethyl 4-[(2R)-2-[cyclopropyl-(3-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93140002
ethyl 4-[2-[cyclopropyl-(3-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672510
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 8521806
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 8573952
4-O-[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2638962

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[(3-methoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[2-[(3-methoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 41448128) is ethyl 4-[2-[2-[(3-methoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-[(3-methoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-[(3-methoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)CNC(=O)c2cccc(OC)c2)c1C.
What is the InChIKey of ethyl 4-[2-[2-[(3-methoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is NSPUIOBFRFCQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-5-29-21(27)19-12(2)18(13(3)23-19)16(24)11-30-17(25)10-22-20(26)14-7-6-8-15(9-14)28-4/h6-9,23H,5,10-11H2,1-4H3,(H,22,26).
What are the key properties of ethyl 4-[2-[2-[(3-methoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[2-[(3-methoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 416.43 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[(3-methoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 41448128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).