1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

C19H25N3O3 — CID 3903345

IUPAC1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1cccc(-c2noc(C3CCCN3C(=O)CC(C)(C)C)n2)c1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)12-16(23)22-10-6-9-15(22)18-20-17(21-25-18)13-7-5-8-14(11-13)24-4/h5,7-8,11,15H,6,9-10,12H2,1-4H3
InChIKeyDJSMJLBBBZWSJO-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.84
Rot. Bonds4

About 1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 3903345) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID3903345
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1cccc(-c2noc(C3CCCN3C(=O)CC(C)(C)C)n2)c1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)12-16(23)22-10-6-9-15(22)18-20-17(21-25-18)13-7-5-8-14(11-13)24-4/h5,7-8,11,15H,6,9-10,12H2,1-4H3
InChIKeyDJSMJLBBBZWSJO-UHFFFAOYSA-N
XLogP3.84
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,5,5-trimethylhexan-1-one
CID 7327453
2-(4-chlorophenoxy)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 7360540
1-[(2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 7356627
3-(3-methoxyphenyl)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 53206140
(2R)-N-tert-butyl-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7238978
N-cyclopentyl-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 53039423
1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 5041524
furan-2-yl-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 42765347
(3-bromophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 3931126
[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 53039270
(2-fluorophenyl)-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 7297309
(2S)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95057773

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 3903345) is 1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is COc1cccc(-c2noc(C3CCCN3C(=O)CC(C)(C)C)n2)c1.
What is the InChIKey of 1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is DJSMJLBBBZWSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-19(2,3)12-16(23)22-10-6-9-15(22)18-20-17(21-25-18)13-7-5-8-14(11-13)24-4/h5,7-8,11,15H,6,9-10,12H2,1-4H3.
What are the key properties of 1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 343.43 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 3903345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).