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

C20H17N3O4 — CID 94199986

IUPAC(4R)-4-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2C[C@H](c3noc(-c4ccc5c(c4)OCO5)n3)CC2=O)cc1
InChIInChI=1S/C20H17N3O4/c1-12-2-5-15(6-3-12)23-10-14(9-18(23)24)19-21-20(27-22-19)13-4-7-16-17(8-13)26-11-25-16/h2-8,14H,9-11H2,1H3/t14-/m1/s1
InChIKeyWRORIYTZLMHZRX-CQSZACIVSA-N
MW363.37 g/mol
LogP3.29
Rot. Bonds3

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

(4R)-4-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 94199986) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is (4R)-4-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
PubChem CID94199986
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name(4R)-4-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2C[C@H](c3noc(-c4ccc5c(c4)OCO5)n3)CC2=O)cc1
InChIInChI=1S/C20H17N3O4/c1-12-2-5-15(6-3-12)23-10-14(9-18(23)24)19-21-20(27-22-19)13-4-7-16-17(8-13)26-11-25-16/h2-8,14H,9-11H2,1H3/t14-/m1/s1
InChIKeyWRORIYTZLMHZRX-CQSZACIVSA-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

(4R)-4-[5-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 94200000
(4R)-1-(4-methylphenyl)-4-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-one
CID 94199968
(4R)-4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 99742036
4-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 91916847
(4R)-1-(4-methylphenyl)-4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-one
CID 99741952
(4R)-4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 99742247
4-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 91906701
(4R)-4-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 99741981
(4S)-1-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 42586113
(4R)-4-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 98777829
(4S)-4-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 99742075
1-(4-methylphenyl)-4-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 91906735

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (4R)-4-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one (CID 94199986) is (4R)-4-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one is Cc1ccc(N2C[C@H](c3noc(-c4ccc5c(c4)OCO5)n3)CC2=O)cc1.
What is the InChIKey of (4R)-4-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is WRORIYTZLMHZRX-CQSZACIVSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-12-2-5-15(6-3-12)23-10-14(9-18(23)24)19-21-20(27-22-19)13-4-7-16-17(8-13)26-11-25-16/h2-8,14H,9-11H2,1H3/t14-/m1/s1.
What are the key properties of (4R)-4-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
(4R)-4-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)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 (4R)-4-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 94199986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).