2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

C13H17N3O2 — CID 82140302

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESCc1noc(C)c1CC(C#N)C(=O)N1CCCC1
InChIInChI=1S/C13H17N3O2/c1-9-12(10(2)18-15-9)7-11(8-14)13(17)16-5-3-4-6-16/h11H,3-7H2,1-2H3
InChIKeyNXBFUVLMDAQJKI-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.60
Rot. Bonds3

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (PubChem CID 82140302) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
PubChem CID82140302
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESCc1noc(C)c1CC(C#N)C(=O)N1CCCC1
InChIInChI=1S/C13H17N3O2/c1-9-12(10(2)18-15-9)7-11(8-14)13(17)16-5-3-4-6-16/h11H,3-7H2,1-2H3
InChIKeyNXBFUVLMDAQJKI-UHFFFAOYSA-N
XLogP1.60
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 82117724
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 60623834
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110646579
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-ethylbutan-1-one
CID 110646586
(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-phenyl-1-piperidin-1-ylethanone
CID 95139264
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 51075305
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7270038
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119857198
2-cyano-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pentanamide
CID 79236197
3-[(3R)-1-[(2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid
CID 124691233
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-4,4-dimethylazepane-1-carboxamide
CID 71868178
(2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoic acid
CID 92845870

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (CID 82140302) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is Cc1noc(C)c1CC(C#N)C(=O)N1CCCC1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The InChIKey is NXBFUVLMDAQJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9-12(10(2)18-15-9)7-11(8-14)13(17)16-5-3-4-6-16/h11H,3-7H2,1-2H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile has a molecular weight of 247.30 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 82140302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).