[(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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).