1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid

C17H13NO4 — CID 887935

IUPAC1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid
SMILESC[C@H](c1ccccc1)N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C17H13NO4/c1-10(11-5-3-2-4-6-11)18-15(19)13-8-7-12(17(21)22)9-14(13)16(18)20/h2-10H,1H3,(H,21,22)/t10-/m1/s1
InChIKeyZLRNOMMOXNXUPS-SNVBAGLBSA-N
MW295.29 g/mol
LogP2.74
Rot. Bonds3

About 1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid

1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid (PubChem CID 887935) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid
PubChem CID887935
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid
SMILESC[C@H](c1ccccc1)N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C17H13NO4/c1-10(11-5-3-2-4-6-11)18-15(19)13-8-7-12(17(21)22)9-14(13)16(18)20/h2-10H,1H3,(H,21,22)/t10-/m1/s1
InChIKeyZLRNOMMOXNXUPS-SNVBAGLBSA-N
XLogP2.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
4-[1,3-dioxo-2-(1-phenylethyl)isoindol-5-yl]oxybenzoate
CID 3519154
N-(5-methyl-1,2-oxazol-3-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide
CID 2995585
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxamide
CID 17296231
1,3-dioxo-2-[(1S)-1-phenylethyl]-N-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 7392853
4-chloro-2-[[1,3-dioxo-2-[(1S)-1-phenylethyl]isoindole-5-carbonyl]amino]benzoate
CID 6959433
2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid
CID 61498776
2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 2376055
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 746439
1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 82041242

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid (CID 887935) is 1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid is C[C@H](c1ccccc1)N1C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid?
The InChIKey is ZLRNOMMOXNXUPS-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H13NO4/c1-10(11-5-3-2-4-6-11)18-15(19)13-8-7-12(17(21)22)9-14(13)16(18)20/h2-10H,1H3,(H,21,22)/t10-/m1/s1.
What are the key properties of 1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid?
1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid is sourced from PubChem (CID 887935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).