ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-4-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate

C22H28N2O6 — CID 7616728

IUPACethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-4-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)NC(C)(C)C)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H28N2O6/c1-8-30-21(27)16-12(2)23-18(19(25)20(26)24-22(3,4)5)17(16)13-9-10-14(28-6)15(11-13)29-7/h9-11,23H,8H2,1-7H3,(H,24,26)
InChIKeyGVVWYZOPGDLMKC-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.28
Rot. Bonds7

About ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-4-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-4-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 7616728) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-4-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-4-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID7616728
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Nameethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-4-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)NC(C)(C)C)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H28N2O6/c1-8-30-21(27)16-12(2)23-18(19(25)20(26)24-22(3,4)5)17(16)13-9-10-14(28-6)15(11-13)29-7/h9-11,23H,8H2,1-7H3,(H,24,26)
InChIKeyGVVWYZOPGDLMKC-UHFFFAOYSA-N
XLogP3.28
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2,5-dimethoxyphenyl)-5-[2-[[(2S)-2-hydroxypropyl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616715
ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-[2-oxo-2-(propylamino)acetyl]-1H-pyrrole-3-carboxylate
CID 7616703
ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616451
ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616658
ethyl 4-(2,4-dimethoxyphenyl)-2-methyl-5-[2-(2-methylpropylamino)-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7597469
ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616316
ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616425
ethyl 2-methyl-5-[2-(2-methylanilino)-2-oxoacetyl]-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616366
ethyl 5-[2-(3-methoxypropylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616314
ethyl 4-(4-methoxyphenyl)-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616664
ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7597471
ethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethylbenzoate
CID 14570140

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-4-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-4-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate (CID 7616728) is ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-4-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-4-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-4-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)NC(C)(C)C)c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-4-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is GVVWYZOPGDLMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-8-30-21(27)16-12(2)23-18(19(25)20(26)24-22(3,4)5)17(16)13-9-10-14(28-6)15(11-13)29-7/h9-11,23H,8H2,1-7H3,(H,24,26).
What are the key properties of ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-4-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-4-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 416.47 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-4-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).