[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C20H22N2O4 — CID 17393359

IUPAC[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OC(C(=O)NC2CC2)c2ccccc2)c1C
InChIInChI=1S/C20H22N2O4/c1-11-16(13(3)23)12(2)21-17(11)20(25)26-18(14-7-5-4-6-8-14)19(24)22-15-9-10-15/h4-8,15,18,21H,9-10H2,1-3H3,(H,22,24)
InChIKeySXRYTFJDQGPHEZ-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.01
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 17393359) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID17393359
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OC(C(=O)NC2CC2)c2ccccc2)c1C
InChIInChI=1S/C20H22N2O4/c1-11-16(13(3)23)12(2)21-17(11)20(25)26-18(14-7-5-4-6-8-14)19(24)22-15-9-10-15/h4-8,15,18,21H,9-10H2,1-3H3,(H,22,24)
InChIKeySXRYTFJDQGPHEZ-UHFFFAOYSA-N
XLogP3.01
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500468
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2095941
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate
CID 18198939
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 55391996
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-methylfuran-2-carboxylate
CID 46824904
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191657
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40654347
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927503
(2S)-N-cyclopropyl-2-methoxy-2-phenylacetamide
CID 958449
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 18198888
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 9414572
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 6-methylpyridine-3-carboxylate
CID 18149699

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 17393359) is [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OC(C(=O)NC2CC2)c2ccccc2)c1C.
What is the InChIKey of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is SXRYTFJDQGPHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-11-16(13(3)23)12(2)21-17(11)20(25)26-18(14-7-5-4-6-8-14)19(24)22-15-9-10-15/h4-8,15,18,21H,9-10H2,1-3H3,(H,22,24).
What are the key properties of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 17393359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).