(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C17H12NO4- — CID 6919275

IUPAC(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C([O-])[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22)/p-1/t14-/m1/s1
InChIKeyVAYRSTHMTWUHGE-CQSZACIVSA-M
MW294.29 g/mol
LogP0.64
Rot. Bonds4

About (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 6919275) has the molecular formula C17H12NO4- and a molecular weight of 294.29 g/mol. Its IUPAC name is (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID6919275
Molecular FormulaC17H12NO4-
Molecular Weight294.29 g/mol
Exact Mass294.08
IUPAC Name(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C([O-])[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22)/p-1/t14-/m1/s1
InChIKeyVAYRSTHMTWUHGE-CQSZACIVSA-M
XLogP0.64
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 50.64
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

(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6939472
lithium 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24940974
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
2-[(2S)-3-oxo-4-phenoxy-1-phenylbutan-2-yl]isoindole-1,3-dione
CID 166441785
2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 1167505
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
2-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 2856106
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanimidamide
CID 125044412

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 6919275) is (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is VAYRSTHMTWUHGE-CQSZACIVSA-M. The full InChI is InChI=1S/C17H13NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22)/p-1/t14-/m1/s1.
What are the key properties of (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 294.29 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 6919275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).