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

C17H21N3O2 — CID 42765155

IUPAC2-methyl-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
SMILESCc1cccc(-c2noc(C3CCCN3C(=O)C(C)C)n2)c1
InChIInChI=1S/C17H21N3O2/c1-11(2)17(21)20-9-5-8-14(20)16-18-15(19-22-16)13-7-4-6-12(3)10-13/h4,6-7,10-11,14H,5,8-9H2,1-3H3
InChIKeyKMURBGPFGUIVCR-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.36
Rot. Bonds3

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

2-methyl-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 42765155) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-methyl-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID42765155
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-methyl-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
SMILESCc1cccc(-c2noc(C3CCCN3C(=O)C(C)C)n2)c1
InChIInChI=1S/C17H21N3O2/c1-11(2)17(21)20-9-5-8-14(20)16-18-15(19-22-16)13-7-4-6-12(3)10-13/h4,6-7,10-11,14H,5,8-9H2,1-3H3
InChIKeyKMURBGPFGUIVCR-UHFFFAOYSA-N
XLogP3.36
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopentyl-[(2S)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 812405
N-butan-2-yl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 53206204
1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 5041524
(2S)-N-cyclopentyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95116675
1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 42760304
(2-bromophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 42765191
(E)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 42765189
[(2S)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 95116507
(2-chloro-3-pyridinyl)-[(2S)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 95116517
(5-chloro-2-fluorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 53206131
(2R)-N-(3-methylphenyl)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7362376
N-ethyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 3675967

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one (CID 42765155) is 2-methyl-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one is Cc1cccc(-c2noc(C3CCCN3C(=O)C(C)C)n2)c1.
What is the InChIKey of 2-methyl-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is KMURBGPFGUIVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-11(2)17(21)20-9-5-8-14(20)16-18-15(19-22-16)13-7-4-6-12(3)10-13/h4,6-7,10-11,14H,5,8-9H2,1-3H3.
What are the key properties of 2-methyl-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one?
2-methyl-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 299.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 42765155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).