3,3-dimethylbutyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate

C18H22FNO3 — CID 78850724

IUPAC3,3-dimethylbutyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCC(C)(C)CCOC(=O)CCc1ncc(-c2ccccc2F)o1
InChIInChI=1S/C18H22FNO3/c1-18(2,3)10-11-22-17(21)9-8-16-20-12-15(23-16)13-6-4-5-7-14(13)19/h4-7,12H,8-11H2,1-3H3
InChIKeyXWYUBYODNUMBJI-UHFFFAOYSA-N
MW319.38 g/mol
LogP4.39
Rot. Bonds6

About 3,3-dimethylbutyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate

3,3-dimethylbutyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate (PubChem CID 78850724) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is 3,3-dimethylbutyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Name3,3-dimethylbutyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
PubChem CID78850724
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name3,3-dimethylbutyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCC(C)(C)CCOC(=O)CCc1ncc(-c2ccccc2F)o1
InChIInChI=1S/C18H22FNO3/c1-18(2,3)10-11-22-17(21)9-8-16-20-12-15(23-16)13-6-4-5-7-14(13)19/h4-7,12H,8-11H2,1-3H3
InChIKeyXWYUBYODNUMBJI-UHFFFAOYSA-N
XLogP4.39
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethylbutyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,3-dimethyl-2-oxobutyl) 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 55509093
(4-methylphenyl)methyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 55508434
(4-nitrophenyl)methyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 43063041
(2-fluorophenyl)methyl 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 55486440
2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65178588
1-[4-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021740
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-(2-hydroxyethyl)-N-methylpropanamide
CID 110886027
N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide
CID 18137368
2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]-3-methylpentanamide
CID 86915668
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 41433415
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-(4-hydroxy-2,2-dimethylpentyl)propanamide
CID 111480516
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-(2-propoxyphenyl)propanamide
CID 46538866

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The IUPAC name of 3,3-dimethylbutyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate (CID 78850724) is 3,3-dimethylbutyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for 3,3-dimethylbutyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for 3,3-dimethylbutyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate is CC(C)(C)CCOC(=O)CCc1ncc(-c2ccccc2F)o1.
What is the InChIKey of 3,3-dimethylbutyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The InChIKey is XWYUBYODNUMBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO3/c1-18(2,3)10-11-22-17(21)9-8-16-20-12-15(23-16)13-6-4-5-7-14(13)19/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 3,3-dimethylbutyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
3,3-dimethylbutyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate has a molecular weight of 319.38 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 78850724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).