[2-oxo-2-(pentan-2-ylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C16H24N2O4 — CID 3502180

IUPAC[2-oxo-2-(pentan-2-ylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCCC(C)NC(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C16H24N2O4/c1-6-7-9(2)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)
InChIKeyNQVIGPTWZDKQLM-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.30
Rot. Bonds7

About [2-oxo-2-(pentan-2-ylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-oxo-2-(pentan-2-ylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 3502180) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is [2-oxo-2-(pentan-2-ylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-2-ylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID3502180
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name[2-oxo-2-(pentan-2-ylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCCC(C)NC(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C16H24N2O4/c1-6-7-9(2)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)
InChIKeyNQVIGPTWZDKQLM-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(methylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2120212
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3908595
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 55390522
2-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508650
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7277413
[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500450
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4790673
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579412
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-methyl-1H-indole-3-carboxylate
CID 18098798
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500565
2-O-ethyl 4-O-[2-(2-methylpropylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2704564
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597771

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 3502180) is [2-oxo-2-(pentan-2-ylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(pentan-2-ylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-(pentan-2-ylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCCC(C)NC(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C.
What is the InChIKey of [2-oxo-2-(pentan-2-ylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is NQVIGPTWZDKQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-6-7-9(2)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-oxo-2-(pentan-2-ylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-2-ylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3502180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).