[2-oxo-2-(pentan-2-ylamino)ethyl] 3-pyrrol-1-ylbenzoate

C18H22N2O3 — CID 18199730

IUPAC[2-oxo-2-(pentan-2-ylamino)ethyl] 3-pyrrol-1-ylbenzoate
SMILESCCCC(C)NC(=O)COC(=O)c1cccc(-n2cccc2)c1
InChIInChI=1S/C18H22N2O3/c1-3-7-14(2)19-17(21)13-23-18(22)15-8-6-9-16(12-15)20-10-4-5-11-20/h4-6,8-12,14H,3,7,13H2,1-2H3,(H,19,21)
InChIKeyLVHKESUZPHNIDU-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.94
Rot. Bonds7

About [2-oxo-2-(pentan-2-ylamino)ethyl] 3-pyrrol-1-ylbenzoate

[2-oxo-2-(pentan-2-ylamino)ethyl] 3-pyrrol-1-ylbenzoate (PubChem CID 18199730) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is [2-oxo-2-(pentan-2-ylamino)ethyl] 3-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-2-ylamino)ethyl] 3-pyrrol-1-ylbenzoate
PubChem CID18199730
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name[2-oxo-2-(pentan-2-ylamino)ethyl] 3-pyrrol-1-ylbenzoate
SMILESCCCC(C)NC(=O)COC(=O)c1cccc(-n2cccc2)c1
InChIInChI=1S/C18H22N2O3/c1-3-7-14(2)19-17(21)13-23-18(22)15-8-6-9-16(12-15)20-10-4-5-11-20/h4-6,8-12,14H,3,7,13H2,1-2H3,(H,19,21)
InChIKeyLVHKESUZPHNIDU-UHFFFAOYSA-N
XLogP2.94
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrol-1-ylbenzoate
CID 40556660
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-hydroxybenzoate
CID 18073982
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727203
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-phenoxybenzoate
CID 2511439
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-pyrrol-1-ylbenzoate
CID 40689647
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-(ethylsulfamoyl)benzoate
CID 42900495
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577548
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717059
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate
CID 7247756
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate
CID 7247757
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylbenzoate
CID 55394483
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-bromo-4-methoxybenzoate
CID 7647895

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 3-pyrrol-1-ylbenzoate?
The IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 3-pyrrol-1-ylbenzoate (CID 18199730) is [2-oxo-2-(pentan-2-ylamino)ethyl] 3-pyrrol-1-ylbenzoate.
What is the SMILES notation for [2-oxo-2-(pentan-2-ylamino)ethyl] 3-pyrrol-1-ylbenzoate?
The canonical SMILES for [2-oxo-2-(pentan-2-ylamino)ethyl] 3-pyrrol-1-ylbenzoate is CCCC(C)NC(=O)COC(=O)c1cccc(-n2cccc2)c1.
What is the InChIKey of [2-oxo-2-(pentan-2-ylamino)ethyl] 3-pyrrol-1-ylbenzoate?
The InChIKey is LVHKESUZPHNIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-7-14(2)19-17(21)13-23-18(22)15-8-6-9-16(12-15)20-10-4-5-11-20/h4-6,8-12,14H,3,7,13H2,1-2H3,(H,19,21).
What are the key properties of [2-oxo-2-(pentan-2-ylamino)ethyl] 3-pyrrol-1-ylbenzoate?
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-pyrrol-1-ylbenzoate has a molecular weight of 314.38 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-2-ylamino)ethyl] 3-pyrrol-1-ylbenzoate is sourced from PubChem (CID 18199730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).