[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-phenylpropyl] benzoate

C20H17NO4 — CID 102251622

IUPAC[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-phenylpropyl] benzoate
SMILESO=C(OC[C@H](Cc1ccccc1)N1C(=O)C=CC1=O)c1ccccc1
InChIInChI=1S/C20H17NO4/c22-18-11-12-19(23)21(18)17(13-15-7-3-1-4-8-15)14-25-20(24)16-9-5-2-6-10-16/h1-12,17H,13-14H2/t17-/m0/s1
InChIKeyQZMBSZJUGHZMKV-KRWDZBQOSA-N
MW335.36 g/mol
LogP2.38
Rot. Bonds6

About [(2S)-2-(2,5-dioxopyrrol-1-yl)-3-phenylpropyl] benzoate

[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-phenylpropyl] benzoate (PubChem CID 102251622) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is [(2S)-2-(2,5-dioxopyrrol-1-yl)-3-phenylpropyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-phenylpropyl] benzoate
PubChem CID102251622
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-phenylpropyl] benzoate
SMILESO=C(OC[C@H](Cc1ccccc1)N1C(=O)C=CC1=O)c1ccccc1
InChIInChI=1S/C20H17NO4/c22-18-11-12-19(23)21(18)17(13-15-7-3-1-4-8-15)14-25-20(24)16-9-5-2-6-10-16/h1-12,17H,13-14H2/t17-/m0/s1
InChIKeyQZMBSZJUGHZMKV-KRWDZBQOSA-N
XLogP2.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate
CID 141068150
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[[2-(2,5-dioxopyrrol-1-yl)-3-phenylpropanoyl]oxy-dimethylstannyl] 2-(2,5-dioxopyrrol-1-yl)-3-phenylpropanoate
CID 16687826
[[2-(2,5-dioxopyrrol-1-yl)-3-phenylpropanoyl]oxy-diphenylstannyl] 2-(2,5-dioxopyrrol-1-yl)-3-phenylpropanoate
CID 16688308
benzyl benzoate
CID 2345
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
[(2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]propyl] benzoate
CID 46189048
[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropyl] 3-methoxybenzoate
CID 4602811
benzyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate
CID 101435468
[(2R)-3-methyl-2-phenylmethoxycarbonylbutyl] benzoate
CID 178179096

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2,5-dioxopyrrol-1-yl)-3-phenylpropyl] benzoate?
The IUPAC name of [(2S)-2-(2,5-dioxopyrrol-1-yl)-3-phenylpropyl] benzoate (CID 102251622) is [(2S)-2-(2,5-dioxopyrrol-1-yl)-3-phenylpropyl] benzoate.
What is the SMILES notation for [(2S)-2-(2,5-dioxopyrrol-1-yl)-3-phenylpropyl] benzoate?
The canonical SMILES for [(2S)-2-(2,5-dioxopyrrol-1-yl)-3-phenylpropyl] benzoate is O=C(OC[C@H](Cc1ccccc1)N1C(=O)C=CC1=O)c1ccccc1.
What is the InChIKey of [(2S)-2-(2,5-dioxopyrrol-1-yl)-3-phenylpropyl] benzoate?
The InChIKey is QZMBSZJUGHZMKV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17NO4/c22-18-11-12-19(23)21(18)17(13-15-7-3-1-4-8-15)14-25-20(24)16-9-5-2-6-10-16/h1-12,17H,13-14H2/t17-/m0/s1.
What are the key properties of [(2S)-2-(2,5-dioxopyrrol-1-yl)-3-phenylpropyl] benzoate?
[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-phenylpropyl] benzoate has a molecular weight of 335.36 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2,5-dioxopyrrol-1-yl)-3-phenylpropyl] benzoate is sourced from PubChem (CID 102251622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).