2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-2-phenylacetonitrile

C18H19N3O2 — CID 136541226

IUPAC2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-2-phenylacetonitrile
SMILESCc1noc(C)c1C(=O)N1CCCC1C(C#N)c1ccccc1
InChIInChI=1S/C18H19N3O2/c1-12-17(13(2)23-20-12)18(22)21-10-6-9-16(21)15(11-19)14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-10H2,1-2H3
InChIKeyZSBFMCHQIIKKSE-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.20
Rot. Bonds3

About 2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-2-phenylacetonitrile

2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-2-phenylacetonitrile (PubChem CID 136541226) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-2-phenylacetonitrile
PubChem CID136541226
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-2-phenylacetonitrile
SMILESCc1noc(C)c1C(=O)N1CCCC1C(C#N)c1ccccc1
InChIInChI=1S/C18H19N3O2/c1-12-17(13(2)23-20-12)18(22)21-10-6-9-16(21)15(11-19)14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-10H2,1-2H3
InChIKeyZSBFMCHQIIKKSE-UHFFFAOYSA-N
XLogP3.20
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 28777862
2-phenyl-2-[1-(4,4,4-trifluoro-2-methylbutanoyl)pyrrolidin-2-yl]acetonitrile
CID 146092317
[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 95053533
[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 92605418
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 95053347
(3,5-dimethyl-1,2-oxazol-4-yl)-(2-phenyl-1,3-thiazolidin-3-yl)methanone
CID 122329180
(3,5-dimethyl-1,2-oxazol-4-yl)-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 53013793
(3,5-dimethyl-1,2-oxazol-4-yl)-(3-phenylazepan-1-yl)methanone
CID 90608578
1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-4-carbonitrile
CID 49063486
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]propan-1-one
CID 111472406
2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120976569
(3,5-dimethyl-1,2-oxazol-4-yl)-(2-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)methanone
CID 110118399

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-2-phenylacetonitrile?
The IUPAC name of 2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-2-phenylacetonitrile (CID 136541226) is 2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-2-phenylacetonitrile.
What is the SMILES notation for 2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-2-phenylacetonitrile?
The canonical SMILES for 2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-2-phenylacetonitrile is Cc1noc(C)c1C(=O)N1CCCC1C(C#N)c1ccccc1.
What is the InChIKey of 2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-2-phenylacetonitrile?
The InChIKey is ZSBFMCHQIIKKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-12-17(13(2)23-20-12)18(22)21-10-6-9-16(21)15(11-19)14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-10H2,1-2H3.
What are the key properties of 2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-2-phenylacetonitrile?
2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-2-phenylacetonitrile has a molecular weight of 309.37 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-2-phenylacetonitrile is sourced from PubChem (CID 136541226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).