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

C18H20FNO4 — CID 55509093

IUPAC(3,3-dimethyl-2-oxobutyl) 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCC(C)(C)C(=O)COC(=O)CCc1ncc(-c2ccccc2F)o1
InChIInChI=1S/C18H20FNO4/c1-18(2,3)15(21)11-23-17(22)9-8-16-20-10-14(24-16)12-6-4-5-7-13(12)19/h4-7,10H,8-9,11H2,1-3H3
InChIKeyODOMRLFHTSGMCT-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.57
Rot. Bonds6

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

(3,3-dimethyl-2-oxobutyl) 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate (PubChem CID 55509093) has the molecular formula C18H20FNO4 and a molecular weight of 333.36 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
PubChem CID55509093
Molecular FormulaC18H20FNO4
Molecular Weight333.36 g/mol
Exact Mass333.14
IUPAC Name(3,3-dimethyl-2-oxobutyl) 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCC(C)(C)C(=O)COC(=O)CCc1ncc(-c2ccccc2F)o1
InChIInChI=1S/C18H20FNO4/c1-18(2,3)15(21)11-23-17(22)9-8-16-20-10-14(24-16)12-6-4-5-7-13(12)19/h4-7,10H,8-9,11H2,1-3H3
InChIKeyODOMRLFHTSGMCT-UHFFFAOYSA-N
XLogP3.57
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethylbutyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 78850724
(4-methylphenyl)methyl 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 55508434
1-[4-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021740
(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
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
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-(4-hydroxy-2,2-dimethylpentyl)propanamide
CID 111480516
N-cyclopropyl-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 18136486
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N',N'-diphenylpropanehydrazide
CID 16590817

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate (CID 55509093) is (3,3-dimethyl-2-oxobutyl) 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate is CC(C)(C)C(=O)COC(=O)CCc1ncc(-c2ccccc2F)o1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The InChIKey is ODOMRLFHTSGMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4/c1-18(2,3)15(21)11-23-17(22)9-8-16-20-10-14(24-16)12-6-4-5-7-13(12)19/h4-7,10H,8-9,11H2,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
(3,3-dimethyl-2-oxobutyl) 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate has a molecular weight of 333.36 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 55509093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).