(2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate

C16H10NO4- — CID 6948636

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate
SMILESO=C([O-])[C@H](c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H11NO4/c18-14-11-8-4-5-9-12(11)15(19)17(14)13(16(20)21)10-6-2-1-3-7-10/h1-9,13H,(H,20,21)/p-1/t13-/m0/s1
InChIKeySYEYVZOVGXYKBL-ZDUSSCGKSA-M
MW280.26 g/mol
LogP0.77
Rot. Bonds3

About (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate

(2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate (PubChem CID 6948636) has the molecular formula C16H10NO4- and a molecular weight of 280.26 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate
PubChem CID6948636
Molecular FormulaC16H10NO4-
Molecular Weight280.26 g/mol
Exact Mass280.06
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate
SMILESO=C([O-])[C@H](c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H11NO4/c18-14-11-8-4-5-9-12(11)15(19)17(14)13(16(20)21)10-6-2-1-3-7-10/h1-9,13H,(H,20,21)/p-1/t13-/m0/s1
InChIKeySYEYVZOVGXYKBL-ZDUSSCGKSA-M
XLogP0.77
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 50.77
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

potassium 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 19205374
tetrakis((2S)-2-(1,3-dioxoisoindol-2-yl)propanoate);bis(rhodium(2+))
CID 56647031
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate
CID 6946327
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6919275
2-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenyl)acetic acid
CID 154154431
sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 19205516
(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 762962
2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
[(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate
CID 10946346
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-phenylpropanamide
CID 101037296
2-[1-(3,5-dimethylphenyl)-2-oxopropyl]isoindole-1,3-dione
CID 122467290
2-[3-bromo-1-(4-chlorophenyl)-2-oxopropyl]isoindole-1,3-dione
CID 162509906

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate (CID 6948636) is (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate is O=C([O-])[C@H](c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate?
The InChIKey is SYEYVZOVGXYKBL-ZDUSSCGKSA-M. The full InChI is InChI=1S/C16H11NO4/c18-14-11-8-4-5-9-12(11)15(19)17(14)13(16(20)21)10-6-2-1-3-7-10/h1-9,13H,(H,20,21)/p-1/t13-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate?
(2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate has a molecular weight of 280.26 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate is sourced from PubChem (CID 6948636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).