3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoic acid

C17H19NO4 — CID 22022330

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C17H19NO4/c19-15(20)10-14(11-6-2-1-3-7-11)18-16(21)12-8-4-5-9-13(12)17(18)22/h1-3,6-7,12-14H,4-5,8-10H2,(H,19,20)
InChIKeyGDXXXLABFJBIJB-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.38
Rot. Bonds4

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoic acid

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoic acid (PubChem CID 22022330) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoic acid
PubChem CID22022330
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C17H19NO4/c19-15(20)10-14(11-6-2-1-3-7-11)18-16(21)12-8-4-5-9-13(12)17(18)22/h1-3,6-7,12-14H,4-5,8-10H2,(H,19,20)
InChIKeyGDXXXLABFJBIJB-UHFFFAOYSA-N
XLogP2.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.38
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

(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 762962
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3-diphenylpropyl)propanamide
CID 112791234
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropanoic acid
CID 63066913
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanedioic acid
CID 103979371
N-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide
CID 53276634
3-(2-ethylpiperidin-1-yl)-3-phenylpropanoic acid
CID 55147079
(1R,2S,6S,7R)-4-[(1R)-3-oxo-1-phenyl-3-piperidin-1-ylpropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98304918
(3R)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98146835
3-(2-ethylpyrrolidin-1-yl)-3-phenylpropanoic acid
CID 63075093
(3S)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethyl-3-phenylpropanamide
CID 98304900
cyclohexyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 1330031
2-[[benzhydryl(methyl)amino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 24623458

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoic acid?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoic acid (CID 22022330) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoic acid?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoic acid is O=C(O)CC(c1ccccc1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoic acid?
The InChIKey is GDXXXLABFJBIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c19-15(20)10-14(11-6-2-1-3-7-11)18-16(21)12-8-4-5-9-13(12)17(18)22/h1-3,6-7,12-14H,4-5,8-10H2,(H,19,20).
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoic acid?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoic acid has a molecular weight of 301.34 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 22022330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).