ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylate

C15H22N2O4 — CID 139533651

IUPACethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)C(=O)NC(C)(C)C)n(C)c1C
InChIInChI=1S/C15H22N2O4/c1-7-21-14(20)10-8-11(17(6)9(10)2)12(18)13(19)16-15(3,4)5/h8H,7H2,1-6H3,(H,16,19)
InChIKeyXLZSXDITSFALCW-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.61
Rot. Bonds4

About ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylate

ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylate (PubChem CID 139533651) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylate
PubChem CID139533651
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Nameethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)C(=O)NC(C)(C)C)n(C)c1C
InChIInChI=1S/C15H22N2O4/c1-7-21-14(20)10-8-11(17(6)9(10)2)12(18)13(19)16-15(3,4)5/h8H,7H2,1-6H3,(H,16,19)
InChIKeyXLZSXDITSFALCW-UHFFFAOYSA-N
XLogP1.61
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1,2,5-trimethylpyrrole-3-carboxylate
CID 2322899
diethyl 1-amino-5-methylpyrrole-2,4-dicarboxylate
CID 167528912
ethyl 1,2-dimethyl-5-(4-methylpiperazin-1-yl)pyrrole-3-carboxylate
CID 12669818
ethyl 1,5-dimethyl-4-(2-methylbutan-2-ylsulfamoyl)pyrrole-2-carboxylate
CID 53069183
ethyl 4-(ethylsulfamoyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069179
ethyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 156700542
ethyl 5-acetyl-2-amino-1-methyl-6-oxopyridine-3-carboxylate
CID 2997731
ethyl 1,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dioxoquinoxaline-6-carboxylate
CID 156537612
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid
CID 7130686
ethyl 4-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]amino]benzoate
CID 110653957
ethyl 4-methyl-1H-pyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate
CID 70398310

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylate (CID 139533651) is ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C(=O)C(=O)NC(C)(C)C)n(C)c1C.
What is the InChIKey of ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylate?
The InChIKey is XLZSXDITSFALCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-7-21-14(20)10-8-11(17(6)9(10)2)12(18)13(19)16-15(3,4)5/h8H,7H2,1-6H3,(H,16,19).
What are the key properties of ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylate?
ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 139533651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).