5-(2,5-dioxopyrrolidin-1-yl)-6-phenylhex-2-ynoic acid

C16H15NO4 — CID 145184600

IUPAC5-(2,5-dioxopyrrolidin-1-yl)-6-phenylhex-2-ynoic acid
SMILESO=C(O)C#CCC(Cc1ccccc1)N1C(=O)CCC1=O
InChIInChI=1S/C16H15NO4/c18-14-9-10-15(19)17(14)13(7-4-8-16(20)21)11-12-5-2-1-3-6-12/h1-3,5-6,13H,7,9-11H2,(H,20,21)
InChIKeyLMOLTZSFTNFBGB-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.22
Rot. Bonds4

About 5-(2,5-dioxopyrrolidin-1-yl)-6-phenylhex-2-ynoic acid

5-(2,5-dioxopyrrolidin-1-yl)-6-phenylhex-2-ynoic acid (PubChem CID 145184600) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 5-(2,5-dioxopyrrolidin-1-yl)-6-phenylhex-2-ynoic acid.

Molecular Properties

Compound Name5-(2,5-dioxopyrrolidin-1-yl)-6-phenylhex-2-ynoic acid
PubChem CID145184600
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name5-(2,5-dioxopyrrolidin-1-yl)-6-phenylhex-2-ynoic acid
SMILESO=C(O)C#CCC(Cc1ccccc1)N1C(=O)CCC1=O
InChIInChI=1S/C16H15NO4/c18-14-9-10-15(19)17(14)13(7-4-8-16(20)21)11-12-5-2-1-3-6-12/h1-3,5-6,13H,7,9-11H2,(H,20,21)
InChIKeyLMOLTZSFTNFBGB-UHFFFAOYSA-N
XLogP1.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione
CID 107861522
2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
CID 43446699
4-(2,5-dioxopyrrolidin-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 138112022
(2S)-2-(2,6-dioxopiperidin-1-yl)-3-phenylpropanal
CID 173472784
prop-2-enyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate
CID 102417431
4-(1-hydroxy-3-phenylpropan-2-yl)thiomorpholine-3,5-dione
CID 104570912
1-[(2R)-1-(2-methylpropoxy)-3-(4-phenylphenyl)propan-2-yl]pyrrolidine-2,5-dione
CID 144581499
4-phenylbut-2-ynoic acid
CID 22023702
(2S)-2-amino-3-phenylpropanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 160827059
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidin-2-one
CID 107861552
naphthalen-2-yl (2S)-2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoate
CID 22813489
3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]imidazolidine-2,4-dione
CID 107861540

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxopyrrolidin-1-yl)-6-phenylhex-2-ynoic acid?
The IUPAC name of 5-(2,5-dioxopyrrolidin-1-yl)-6-phenylhex-2-ynoic acid (CID 145184600) is 5-(2,5-dioxopyrrolidin-1-yl)-6-phenylhex-2-ynoic acid.
What is the SMILES notation for 5-(2,5-dioxopyrrolidin-1-yl)-6-phenylhex-2-ynoic acid?
The canonical SMILES for 5-(2,5-dioxopyrrolidin-1-yl)-6-phenylhex-2-ynoic acid is O=C(O)C#CCC(Cc1ccccc1)N1C(=O)CCC1=O.
What is the InChIKey of 5-(2,5-dioxopyrrolidin-1-yl)-6-phenylhex-2-ynoic acid?
The InChIKey is LMOLTZSFTNFBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c18-14-9-10-15(19)17(14)13(7-4-8-16(20)21)11-12-5-2-1-3-6-12/h1-3,5-6,13H,7,9-11H2,(H,20,21).
What are the key properties of 5-(2,5-dioxopyrrolidin-1-yl)-6-phenylhex-2-ynoic acid?
5-(2,5-dioxopyrrolidin-1-yl)-6-phenylhex-2-ynoic acid has a molecular weight of 285.30 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxopyrrolidin-1-yl)-6-phenylhex-2-ynoic acid is sourced from PubChem (CID 145184600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).