[(2S)-2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl] benzoate

C18H15NO3 — CID 57414043

IUPAC[(2S)-2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl] benzoate
SMILESO=C1C=C(OC(=O)c2ccccc2)[C@H](Cc2ccccc2)N1
InChIInChI=1S/C18H15NO3/c20-17-12-16(22-18(21)14-9-5-2-6-10-14)15(19-17)11-13-7-3-1-4-8-13/h1-10,12,15H,11H2,(H,19,20)/t15-/m0/s1
InChIKeySEABSCFWSQMPAW-HNNXBMFYSA-N
MW293.32 g/mol
LogP2.47
Rot. Bonds4

About [(2S)-2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl] benzoate

[(2S)-2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl] benzoate (PubChem CID 57414043) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is [(2S)-2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl] benzoate.

Molecular Properties

Compound Name[(2S)-2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl] benzoate
PubChem CID57414043
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name[(2S)-2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl] benzoate
SMILESO=C1C=C(OC(=O)c2ccccc2)[C@H](Cc2ccccc2)N1
InChIInChI=1S/C18H15NO3/c20-17-12-16(22-18(21)14-9-5-2-6-10-14)15(19-17)11-13-7-3-1-4-8-13/h1-10,12,15H,11H2,(H,19,20)/t15-/m0/s1
InChIKeySEABSCFWSQMPAW-HNNXBMFYSA-N
XLogP2.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-benzyl-3-methoxy-1,2-dihydropyrrol-5-one
CID 102003172
(2S)-2-benzyl-3-(2-phenylethoxy)-1,2-dihydropyrrol-5-one
CID 137492079
2-benzyl-3-pentoxy-1,2-dihydropyrrol-5-one
CID 137492117
4-[(2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxymethyl]benzonitrile
CID 137492025
(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione
CID 6951076
(5E)-3-benzyl-1-hydroxy-5-[hydroxy(phenyl)methylidene]piperazine-2,6-dione
CID 54729707
(5-oxo-1,2-dihydropyrrol-3-yl) benzoate
CID 15270201
(2,5-dioxopyrrol-3-yl) benzoate
CID 70270981
methyl 4-[(4-benzyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 4601141
(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 15024343
2-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate
CID 6950802
4,6-dibenzyl-5-hydroxy-1,3-diazinan-2-one
CID 22088981

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl] benzoate?
The IUPAC name of [(2S)-2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl] benzoate (CID 57414043) is [(2S)-2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl] benzoate.
What is the SMILES notation for [(2S)-2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl] benzoate?
The canonical SMILES for [(2S)-2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl] benzoate is O=C1C=C(OC(=O)c2ccccc2)[C@H](Cc2ccccc2)N1.
What is the InChIKey of [(2S)-2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl] benzoate?
The InChIKey is SEABSCFWSQMPAW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15NO3/c20-17-12-16(22-18(21)14-9-5-2-6-10-14)15(19-17)11-13-7-3-1-4-8-13/h1-10,12,15H,11H2,(H,19,20)/t15-/m0/s1.
What are the key properties of [(2S)-2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl] benzoate?
[(2S)-2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl] benzoate has a molecular weight of 293.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl] benzoate is sourced from PubChem (CID 57414043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).