[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

C20H15N3O5 — CID 31012513

IUPAC[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C20H15N3O5/c1-11(16-21-22-17(28-16)12-6-4-3-5-7-12)27-20(26)13-8-9-14-15(10-13)19(25)23(2)18(14)24/h3-11H,1-2H3/t11-/m0/s1
InChIKeyGPLGNJCFOFSDDG-NSHDSACASA-N
MW377.36 g/mol
LogP2.88
Rot. Bonds4

About [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 31012513) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID31012513
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Name[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C20H15N3O5/c1-11(16-21-22-17(28-16)12-6-4-3-5-7-12)27-20(26)13-8-9-14-15(10-13)19(25)23(2)18(14)24/h3-11H,1-2H3/t11-/m0/s1
InChIKeyGPLGNJCFOFSDDG-NSHDSACASA-N
XLogP2.88
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (CID 31012513) is [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)c1nnc(-c2ccccc2)o1.
What is the InChIKey of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is GPLGNJCFOFSDDG-NSHDSACASA-N. The full InChI is InChI=1S/C20H15N3O5/c1-11(16-21-22-17(28-16)12-6-4-3-5-7-12)27-20(26)13-8-9-14-15(10-13)19(25)23(2)18(14)24/h3-11H,1-2H3/t11-/m0/s1.
What are the key properties of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 377.36 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 31012513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).