(4S)-1-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

C20H17N3O4 — CID 42586113

IUPAC(4S)-1-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCc1ccc(-c2noc([C@H]3CC(=O)N(c4ccc5c(c4)OCO5)C3)n2)cc1
InChIInChI=1S/C20H17N3O4/c1-12-2-4-13(5-3-12)19-21-20(27-22-19)14-8-18(24)23(10-14)15-6-7-16-17(9-15)26-11-25-16/h2-7,9,14H,8,10-11H2,1H3/t14-/m0/s1
InChIKeyBNCVGPAAZGWEKT-AWEZNQCLSA-N
MW363.37 g/mol
LogP3.29
Rot. Bonds3

About (4S)-1-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

(4S)-1-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (PubChem CID 42586113) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is (4S)-1-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
PubChem CID42586113
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name(4S)-1-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCc1ccc(-c2noc([C@H]3CC(=O)N(c4ccc5c(c4)OCO5)C3)n2)cc1
InChIInChI=1S/C20H17N3O4/c1-12-2-4-13(5-3-12)19-21-20(27-22-19)14-8-18(24)23(10-14)15-6-7-16-17(9-15)26-11-25-16/h2-7,9,14H,8,10-11H2,1H3/t14-/m0/s1
InChIKeyBNCVGPAAZGWEKT-AWEZNQCLSA-N
XLogP3.29
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpyrrolidin-2-one
CID 16955902
(4R)-1-(4-fluorophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41014908
(4R)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42586048
(4R)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-phenylpyrrolidin-2-one
CID 41014813
4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 16955991
(4R)-1-(3-chlorophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 93492742
4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42891589
4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 46378623
(4R)-4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42586046
(4R)-4-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 94199986
(4S)-1-(2,4-dimethylphenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 42585896
1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16955942

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (CID 42586113) is (4S)-1-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is Cc1ccc(-c2noc([C@H]3CC(=O)N(c4ccc5c(c4)OCO5)C3)n2)cc1.
What is the InChIKey of (4S)-1-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The InChIKey is BNCVGPAAZGWEKT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-12-2-4-13(5-3-12)19-21-20(27-22-19)14-8-18(24)23(10-14)15-6-7-16-17(9-15)26-11-25-16/h2-7,9,14H,8,10-11H2,1H3/t14-/m0/s1.
What are the key properties of (4S)-1-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
(4S)-1-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one has a molecular weight of 363.37 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 42586113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).