3-methyl-1-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one

C16H25N3O3 — CID 91918866

IUPAC3-methyl-1-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCC1c1nc(C2CCOCC2)no1
InChIInChI=1S/C16H25N3O3/c1-11(2)10-14(20)19-7-3-4-13(19)16-17-15(18-22-16)12-5-8-21-9-6-12/h11-13H,3-10H2,1-2H3
InChIKeyBTZSTJYJPAVGAP-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.67
Rot. Bonds4

About 3-methyl-1-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one

3-methyl-1-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 91918866) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-methyl-1-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one
PubChem CID91918866
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name3-methyl-1-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCC1c1nc(C2CCOCC2)no1
InChIInChI=1S/C16H25N3O3/c1-11(2)10-14(20)19-7-3-4-13(19)16-17-15(18-22-16)12-5-8-21-9-6-12/h11-13H,3-10H2,1-2H3
InChIKeyBTZSTJYJPAVGAP-UHFFFAOYSA-N
XLogP2.67
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 91918755
2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-N-propylpyrrolidine-1-carboxamide
CID 91918857
2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 90564707
[1-(4-methoxyphenyl)cyclopropyl]-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 91918871
(5-bromo-3-pyridinyl)-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 91918869
1-[(2R)-2-amino-4-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one
CID 69189689
1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 90564568
2-methyl-1-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 110876417
1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-naphthalen-1-ylethanone
CID 90564564
2-(methylamino)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 56862607
1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azepan-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 91919998
(3R)-3-amino-1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid
CID 69256116

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one (CID 91918866) is 3-methyl-1-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one is CC(C)CC(=O)N1CCCC1c1nc(C2CCOCC2)no1.
What is the InChIKey of 3-methyl-1-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is BTZSTJYJPAVGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-11(2)10-14(20)19-7-3-4-13(19)16-17-15(18-22-16)12-5-8-21-9-6-12/h11-13H,3-10H2,1-2H3.
What are the key properties of 3-methyl-1-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one?
3-methyl-1-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 307.39 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 91918866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).