[2-(3-methylbutylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C16H24N2O4 — CID 2119587

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCCC(C)C)c1C
InChIInChI=1S/C16H24N2O4/c1-9(2)6-7-17-13(20)8-22-16(21)15-10(3)14(12(5)19)11(4)18-15/h9,18H,6-8H2,1-5H3,(H,17,20)
InChIKeyQBJUYEYUZBOEFG-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.15
Rot. Bonds7

About [2-(3-methylbutylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-(3-methylbutylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2119587) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2119587
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCCC(C)C)c1C
InChIInChI=1S/C16H24N2O4/c1-9(2)6-7-17-13(20)8-22-16(21)15-10(3)14(12(5)19)11(4)18-15/h9,18H,6-8H2,1-5H3,(H,17,20)
InChIKeyQBJUYEYUZBOEFG-UHFFFAOYSA-N
XLogP2.15
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(3-methylbutylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

Diethyl 5-formyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 223280
Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylate
CID 16947
ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 22769
Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
CID 75526
5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 223279
Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 2-ethyl 4-methyl ester
CID 740841
Ethyl 3,5-dimethyl-4-ethyl-1H-pyrrole-2-carboxylate
CID 137480
2-tert-butyl 4-ethyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate
CID 9965947
2199-64-6
CID 137486
tert-Butyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 182360
3,4-Diethyl-2-ethoxycarbonyl-5-methylpyrrole
CID 590710

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2119587) is [2-(3-methylbutylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCCC(C)C)c1C.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is QBJUYEYUZBOEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-9(2)6-7-17-13(20)8-22-16(21)15-10(3)14(12(5)19)11(4)18-15/h9,18H,6-8H2,1-5H3,(H,17,20).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-(3-methylbutylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2119587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).