2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid

C13H12O5 — CID 70937429

IUPAC2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)C1C(=O)COC1=O
InChIInChI=1S/C13H12O5/c14-10-7-18-13(17)11(10)9(12(15)16)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,15,16)
InChIKeyGQRZEFNXCXPIOU-UHFFFAOYSA-N
MW248.23 g/mol
LogP0.67
Rot. Bonds4

About 2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid

2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid (PubChem CID 70937429) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid
PubChem CID70937429
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)C1C(=O)COC1=O
InChIInChI=1S/C13H12O5/c14-10-7-18-13(17)11(10)9(12(15)16)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,15,16)
InChIKeyGQRZEFNXCXPIOU-UHFFFAOYSA-N
XLogP0.67
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-difluorocyclopropyl)-3-phenylpropanoic acid
CID 152581372
3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 166708021
benzyl (2S)-2-[(4R)-2-oxo-1,3-oxazolidin-4-yl]-3-phenylpropanoate
CID 10958326
2-(2-oxooxolan-3-yl)sulfanyl-3-phenylpropanoic acid
CID 54919408
(2S)-2-[(2-oxooxolan-3-yl)amino]-3-phenylpropanoic acid
CID 18635454
ethyl (2R)-2-[(4S)-2-oxo-1,3-oxazolidin-4-yl]-3-phenylpropanoate
CID 10912347
(2R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-tert-butyl-4-oxobutanoic acid
CID 175148741
(2R)-2-iodo-3-phenylpropanoic acid
CID 98007642
(2S)-3-phenyl-2-sulfanylpropanoic acid
CID 10154332
(2R)-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 67010378
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione
CID 134462003

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid?
The IUPAC name of 2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid (CID 70937429) is 2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)C1C(=O)COC1=O.
What is the InChIKey of 2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid?
The InChIKey is GQRZEFNXCXPIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c14-10-7-18-13(17)11(10)9(12(15)16)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,15,16).
What are the key properties of 2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid?
2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid has a molecular weight of 248.23 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 70937429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).