tert-butyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C14H16FNO3 — CID 135077543

IUPACtert-butyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)C1COC(c2ccc(F)cc2)=N1
InChIInChI=1S/C14H16FNO3/c1-14(2,3)19-13(17)11-8-18-12(16-11)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3
InChIKeyAPNMYXGKPMOULP-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.31
Rot. Bonds2

About tert-butyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

tert-butyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 135077543) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is tert-butyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID135077543
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Nametert-butyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)C1COC(c2ccc(F)cc2)=N1
InChIInChI=1S/C14H16FNO3/c1-14(2,3)19-13(17)11-8-18-12(16-11)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3
InChIKeyAPNMYXGKPMOULP-UHFFFAOYSA-N
XLogP2.31
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-2-phenyl-2-oxazoline-5-one
CID 495826
Azlactone
CID 65073
Methyl (4S,5S)-dihydro-5-methyl-2-phenyl-4-oxazolecarboxylate
CID 719711
Methyl (S)-(+)-4,5-dihydro-2-phenyl-4-oxazolecarboxylate
CID 11074512
benzyl (4S)-2-phenyl-4,5-dihydrooxazole-4-carboxylate
CID 46201142
4-Isopropyl-2-phenyl-2-oxazoline-5-one
CID 339098
Methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 3609401
4-(Ethoxymethylene)-2-(4-fluorophenyl)-1,3-oxazolin-5-one
CID 6531488
benzyl (4S)-2-(3-fluorophenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201210
(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylic Acid
CID 11218129
2-Phenyl-4,5-dihydro-oxazole-4-carboxylic acid
CID 22220877
(4S,5S)-5-methyl-2-phenyl-4,5-dihydrooxazole-4-carboxylic acid
CID 46889284

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of tert-butyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 135077543) is tert-butyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is CC(C)(C)OC(=O)C1COC(c2ccc(F)cc2)=N1.
What is the InChIKey of tert-butyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is APNMYXGKPMOULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-14(2,3)19-13(17)11-8-18-12(16-11)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3.
What are the key properties of tert-butyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
tert-butyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 265.28 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 135077543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).