ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate

C20H26N2O3 — CID 4117540

IUPACethyl 1-[2-(tert-butylamino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC(=O)NC(C)(C)C)c1C
InChIInChI=1S/C20H26N2O3/c1-6-25-19(24)16-12-17(15-10-8-7-9-11-15)22(14(16)2)13-18(23)21-20(3,4)5/h7-12H,6,13H2,1-5H3,(H,21,23)
InChIKeyJSRTXPSEKQNQQD-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.55
Rot. Bonds5

About ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate

ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 4117540) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(tert-butylamino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID4117540
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Nameethyl 1-[2-(tert-butylamino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC(=O)NC(C)(C)C)c1C
InChIInChI=1S/C20H26N2O3/c1-6-25-19(24)16-12-17(15-10-8-7-9-11-15)22(14(16)2)13-18(23)21-20(3,4)5/h7-12H,6,13H2,1-5H3,(H,21,23)
InChIKeyJSRTXPSEKQNQQD-UHFFFAOYSA-N
XLogP3.55
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-methyl-4,5-diphenyl-1H-pyrrole-3-carboxylate
CID 253134
ethyl 1-(3-{[3-(ethoxycarbonyl)phenyl]amino}-3-oxopropyl)-5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 4994807
(2-Amino-2-oxoethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2386871
ethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate
CID 2526776
[2-(4-Fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672444
ethyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 882404
1H-Pyrrole-1-acetic acid, 3-(ethoxycarbonyl)-2-methyl-5-phenyl-
CID 3235924
4-[3-(ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]butanoic acid
CID 3245731
ethyl 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 661090
methyl 4-[[[5-[(E)-3-oxobut-1-enyl]-1H-pyrrole-2-carbonyl]amino]methyl]benzoate
CID 44219691
benzyl 1-methyl-6-(methylcarbamoyl)-1H,2H,3H,4H-pyrrolo(1,2-a)pyrazine-2-carboxylate
CID 43810584
1-Cyclohexylcarbamoylmethyl-1H-indole-3-carboxylic acid methyl ester
CID 645611

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 4117540) is ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)NC(C)(C)C)c1C.
What is the InChIKey of ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is JSRTXPSEKQNQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-6-25-19(24)16-12-17(15-10-8-7-9-11-15)22(14(16)2)13-18(23)21-20(3,4)5/h7-12H,6,13H2,1-5H3,(H,21,23).
What are the key properties of ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 4117540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).