(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

C20H21N3O5 — CID 5237219

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCC(C(=O)OCc1nnc(-c2ccccc2)o1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H21N3O5/c1-12(23-18(24)14-9-5-6-10-15(14)19(23)25)20(26)27-11-16-21-22-17(28-16)13-7-3-2-4-8-13/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3
InChIKeyCQOSJWTWCVIEGY-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.34
Rot. Bonds5

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (PubChem CID 5237219) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
PubChem CID5237219
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCC(C(=O)OCc1nnc(-c2ccccc2)o1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H21N3O5/c1-12(23-18(24)14-9-5-6-10-15(14)19(23)25)20(26)27-11-16-21-22-17(28-16)13-7-3-2-4-8-13/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3
InChIKeyCQOSJWTWCVIEGY-UHFFFAOYSA-N
XLogP2.34
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 2080341
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-benzamido-3-methylbutanoate
CID 2487892
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2999691
ethyl N-[3-(5-biphenyl-4-yl-1,3,4-oxadiazol-2-yl)propanoyl]-N-methylglycinate
CID 23723750
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 24687363
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 25163806
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dioxooctahydro-2H-isoindol-2-yl)acetate
CID 4233572
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-benzamidoacetate
CID 7783069
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 2107156
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(3-methylbenzoyl)amino]acetate
CID 4855133
(4S)-4-Isopropyl-3-[(5-phenyl-1,3,4-oxadiazol-2-YL)methyl]-1,3-oxazolidin-2-one
CID 72924567
[5-(2-Bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 4297584

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (CID 5237219) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is CC(C(=O)OCc1nnc(-c2ccccc2)o1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The InChIKey is CQOSJWTWCVIEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-12(23-18(24)14-9-5-6-10-15(14)19(23)25)20(26)27-11-16-21-22-17(28-16)13-7-3-2-4-8-13/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate has a molecular weight of 383.40 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 5237219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).