ethyl 2,2-difluoro-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate

C15H17F2NO3 — CID 162417694

IUPACethyl 2,2-difluoro-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
SMILESCCOC(=O)C(F)(F)CC1CC(c2ccc(C)cc2)=NO1
InChIInChI=1S/C15H17F2NO3/c1-3-20-14(19)15(16,17)9-12-8-13(18-21-12)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3
InChIKeyYJCCTYCFVLXDHS-UHFFFAOYSA-N
MW297.30 g/mol
LogP3.08
Rot. Bonds5

About ethyl 2,2-difluoro-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate

ethyl 2,2-difluoro-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate (PubChem CID 162417694) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
PubChem CID162417694
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Nameethyl 2,2-difluoro-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
SMILESCCOC(=O)C(F)(F)CC1CC(c2ccc(C)cc2)=NO1
InChIInChI=1S/C15H17F2NO3/c1-3-20-14(19)15(16,17)9-12-8-13(18-21-12)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3
InChIKeyYJCCTYCFVLXDHS-UHFFFAOYSA-N
XLogP3.08
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate (CID 162417694) is ethyl 2,2-difluoro-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate is CCOC(=O)C(F)(F)CC1CC(c2ccc(C)cc2)=NO1.
What is the InChIKey of ethyl 2,2-difluoro-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
The InChIKey is YJCCTYCFVLXDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-3-20-14(19)15(16,17)9-12-8-13(18-21-12)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
ethyl 2,2-difluoro-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate has a molecular weight of 297.30 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate is sourced from PubChem (CID 162417694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).