1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione

C17H19N3O3 — CID 90564019

IUPAC1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
SMILESCc1noc(C2CCCN2C(=O)CCC(=O)c2ccccc2)n1
InChIInChI=1S/C17H19N3O3/c1-12-18-17(23-19-12)14-8-5-11-20(14)16(22)10-9-15(21)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3
InChIKeySUXWAWKMUWTPKG-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.70
Rot. Bonds5

About 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione

1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione (PubChem CID 90564019) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
PubChem CID90564019
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
SMILESCc1noc(C2CCCN2C(=O)CCC(=O)c2ccccc2)n1
InChIInChI=1S/C17H19N3O3/c1-12-18-17(23-19-12)14-8-5-11-20(14)16(22)10-9-15(21)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3
InChIKeySUXWAWKMUWTPKG-UHFFFAOYSA-N
XLogP2.70
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 90564067
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 70727121
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 90564159
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 90564068
N-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
CID 90564298
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 90564177
1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one
CID 4992104
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 53338089
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 51254000
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-pyridin-3-yloxyethanone
CID 90564032
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 90564162
3-methoxy-N-[3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-oxopropyl]benzamide
CID 135111285

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
The IUPAC name of 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione (CID 90564019) is 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione is Cc1noc(C2CCCN2C(=O)CCC(=O)c2ccccc2)n1.
What is the InChIKey of 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
The InChIKey is SUXWAWKMUWTPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-12-18-17(23-19-12)14-8-5-11-20(14)16(22)10-9-15(21)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3.
What are the key properties of 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione has a molecular weight of 313.36 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione is sourced from PubChem (CID 90564019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).