tert-butyl 5-(fluoromethyl)-3-(2-methoxyphenyl)-1,2-oxazole-4-carboxylate

C16H18FNO4 — CID 66691791

IUPACtert-butyl 5-(fluoromethyl)-3-(2-methoxyphenyl)-1,2-oxazole-4-carboxylate
SMILESCOc1ccccc1-c1noc(CF)c1C(=O)OC(C)(C)C
InChIInChI=1S/C16H18FNO4/c1-16(2,3)21-15(19)13-12(9-17)22-18-14(13)10-7-5-6-8-11(10)20-4/h5-8H,9H2,1-4H3
InChIKeyHPHXOBPIVFPQKB-UHFFFAOYSA-N
MW307.32 g/mol
LogP3.78
Rot. Bonds4

About tert-butyl 5-(fluoromethyl)-3-(2-methoxyphenyl)-1,2-oxazole-4-carboxylate

tert-butyl 5-(fluoromethyl)-3-(2-methoxyphenyl)-1,2-oxazole-4-carboxylate (PubChem CID 66691791) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is tert-butyl 5-(fluoromethyl)-3-(2-methoxyphenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(fluoromethyl)-3-(2-methoxyphenyl)-1,2-oxazole-4-carboxylate
PubChem CID66691791
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Nametert-butyl 5-(fluoromethyl)-3-(2-methoxyphenyl)-1,2-oxazole-4-carboxylate
SMILESCOc1ccccc1-c1noc(CF)c1C(=O)OC(C)(C)C
InChIInChI=1S/C16H18FNO4/c1-16(2,3)21-15(19)13-12(9-17)22-18-14(13)10-7-5-6-8-11(10)20-4/h5-8H,9H2,1-4H3
InChIKeyHPHXOBPIVFPQKB-UHFFFAOYSA-N
XLogP3.78
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(fluoromethyl)-3-(2-methoxyphenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of tert-butyl 5-(fluoromethyl)-3-(2-methoxyphenyl)-1,2-oxazole-4-carboxylate (CID 66691791) is tert-butyl 5-(fluoromethyl)-3-(2-methoxyphenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-(fluoromethyl)-3-(2-methoxyphenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-(fluoromethyl)-3-(2-methoxyphenyl)-1,2-oxazole-4-carboxylate is COc1ccccc1-c1noc(CF)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(fluoromethyl)-3-(2-methoxyphenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is HPHXOBPIVFPQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO4/c1-16(2,3)21-15(19)13-12(9-17)22-18-14(13)10-7-5-6-8-11(10)20-4/h5-8H,9H2,1-4H3.
What are the key properties of tert-butyl 5-(fluoromethyl)-3-(2-methoxyphenyl)-1,2-oxazole-4-carboxylate?
tert-butyl 5-(fluoromethyl)-3-(2-methoxyphenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 307.32 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(fluoromethyl)-3-(2-methoxyphenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 66691791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).