(3S)-1-(4-acetylphenyl)-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione

C17H17NO5 — CID 71614351

IUPAC(3S)-1-(4-acetylphenyl)-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione
SMILESCC(=O)c1ccc(N2C(=O)C[C@@H](C(C(C)=O)C(C)=O)C2=O)cc1
InChIInChI=1S/C17H17NO5/c1-9(19)12-4-6-13(7-5-12)18-15(22)8-14(17(18)23)16(10(2)20)11(3)21/h4-7,14,16H,8H2,1-3H3/t14-/m0/s1
InChIKeyFHEROHAIAOYHGN-AWEZNQCLSA-N
MW315.33 g/mol
LogP1.56
Rot. Bonds5

About (3S)-1-(4-acetylphenyl)-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione

(3S)-1-(4-acetylphenyl)-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione (PubChem CID 71614351) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is (3S)-1-(4-acetylphenyl)-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-acetylphenyl)-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione
PubChem CID71614351
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name(3S)-1-(4-acetylphenyl)-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione
SMILESCC(=O)c1ccc(N2C(=O)C[C@@H](C(C(C)=O)C(C)=O)C2=O)cc1
InChIInChI=1S/C17H17NO5/c1-9(19)12-4-6-13(7-5-12)18-15(22)8-14(17(18)23)16(10(2)20)11(3)21/h4-7,14,16H,8H2,1-3H3/t14-/m0/s1
InChIKeyFHEROHAIAOYHGN-AWEZNQCLSA-N
XLogP1.56
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dioxopentan-3-yl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 146162889
3-(2,4-dioxopentan-3-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 146162656
4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid
CID 2973798
4-[(3R)-2,5-dioxo-3-[(1S)-1-phenylethyl]pyrrolidin-1-yl]benzoic acid
CID 1250566
(3R)-1-(4-acetylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1238469
(1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99719477
(3S)-1-(4-acetylphenyl)-3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrrolidine-2,5-dione
CID 7353385
4-(4-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3094949
(3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7193479
1-[4-(4-oxopentyl)phenyl]-3-propan-2-ylpyrrolidine-2,5-dione
CID 145439446
(3aS,4R,7R,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 100811320
4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 7829632

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-acetylphenyl)-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-acetylphenyl)-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione (CID 71614351) is (3S)-1-(4-acetylphenyl)-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-acetylphenyl)-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-acetylphenyl)-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione is CC(=O)c1ccc(N2C(=O)C[C@@H](C(C(C)=O)C(C)=O)C2=O)cc1.
What is the InChIKey of (3S)-1-(4-acetylphenyl)-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione?
The InChIKey is FHEROHAIAOYHGN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17NO5/c1-9(19)12-4-6-13(7-5-12)18-15(22)8-14(17(18)23)16(10(2)20)11(3)21/h4-7,14,16H,8H2,1-3H3/t14-/m0/s1.
What are the key properties of (3S)-1-(4-acetylphenyl)-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione?
(3S)-1-(4-acetylphenyl)-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione has a molecular weight of 315.33 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-acetylphenyl)-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 71614351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).