[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C20H20ClN3O5 — CID 8577038

IUPAC[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)OCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C20H20ClN3O5/c21-13-5-3-4-12(10-13)18-22-16(29-23-18)11-28-17(25)8-9-24-19(26)14-6-1-2-7-15(14)20(24)27/h3-5,10,14-15H,1-2,6-9,11H2/t14-,15+
InChIKeyCLWDGJHKCKKRFD-GASCZTMLSA-N
MW417.85 g/mol
LogP3.00
Rot. Bonds6

About [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 8577038) has the molecular formula C20H20ClN3O5 and a molecular weight of 417.85 g/mol. Its IUPAC name is [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID8577038
Molecular FormulaC20H20ClN3O5
Molecular Weight417.85 g/mol
Exact Mass417.11
IUPAC Name[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)OCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C20H20ClN3O5/c21-13-5-3-4-12(10-13)18-22-16(29-23-18)11-28-17(25)8-9-24-19(26)14-6-1-2-7-15(14)20(24)27/h3-5,10,14-15H,1-2,6-9,11H2/t14-,15+
InChIKeyCLWDGJHKCKKRFD-GASCZTMLSA-N
XLogP3.00
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate with MolForge

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Related Compounds

[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8577036
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8640863
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635071
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 51652302
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-hydroxybenzoate
CID 9412685
naphthalen-1-ylmethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635103
(2-phenyl-1,3-oxazol-4-yl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 51644899
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-chloro-2-fluorobenzoate
CID 8664385
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-pyrazol-1-ylbenzoate
CID 8601611
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate
CID 8913504
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxy-3-methoxybenzoate
CID 18199087
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 9014275

Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 8577038) is [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)OCc1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is CLWDGJHKCKKRFD-GASCZTMLSA-N. The full InChI is InChI=1S/C20H20ClN3O5/c21-13-5-3-4-12(10-13)18-22-16(29-23-18)11-28-17(25)8-9-24-19(26)14-6-1-2-7-15(14)20(24)27/h3-5,10,14-15H,1-2,6-9,11H2/t14-,15+.
What are the key properties of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 417.85 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 8577038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).