[2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C13H18N2O4 — CID 9385631

IUPAC[2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)NC(C)(C)C)c1
InChIInChI=1S/C13H18N2O4/c1-8(16)9-5-10(14-6-9)12(18)19-7-11(17)15-13(2,3)4/h5-6,14H,7H2,1-4H3,(H,15,17)
InChIKeyACNHJMWPNNHATC-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.29
Rot. Bonds4

About [2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385631) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385631
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)NC(C)(C)C)c1
InChIInChI=1S/C13H18N2O4/c1-8(16)9-5-10(14-6-9)12(18)19-7-11(17)15-13(2,3)4/h5-6,14H,7H2,1-4H3,(H,15,17)
InChIKeyACNHJMWPNNHATC-UHFFFAOYSA-N
XLogP1.29
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-tert-butylphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385627
[2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385635
[2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385461
2,2-dimethylbutyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 154755040
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385980
[2-(2-nitroanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385563
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385721
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385425
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385643
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385448
[2-(2-ethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385469
[2-(4-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385740

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385631) is [2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OCC(=O)NC(C)(C)C)c1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is ACNHJMWPNNHATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8(16)9-5-10(14-6-9)12(18)19-7-11(17)15-13(2,3)4/h5-6,14H,7H2,1-4H3,(H,15,17).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).