tert-butyl 8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C17H17F3N2O4 — CID 118862275

IUPACtert-butyl 8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2c(-c3cnco3)cc(C(F)(F)F)cc21
InChIInChI=1S/C17H17F3N2O4/c1-16(2,3)26-15(23)22-4-5-24-14-11(13-8-21-9-25-13)6-10(7-12(14)22)17(18,19)20/h6-9H,4-5H2,1-3H3
InChIKeyGQQHXFORRDQZLI-UHFFFAOYSA-N
MW370.33 g/mol
LogP4.49
Rot. Bonds1

About tert-butyl 8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 118862275) has the molecular formula C17H17F3N2O4 and a molecular weight of 370.33 g/mol. Its IUPAC name is tert-butyl 8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID118862275
Molecular FormulaC17H17F3N2O4
Molecular Weight370.33 g/mol
Exact Mass370.11
IUPAC Nametert-butyl 8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2c(-c3cnco3)cc(C(F)(F)F)cc21
InChIInChI=1S/C17H17F3N2O4/c1-16(2,3)26-15(23)22-4-5-24-14-11(13-8-21-9-25-13)6-10(7-12(14)22)17(18,19)20/h6-9H,4-5H2,1-3H3
InChIKeyGQQHXFORRDQZLI-UHFFFAOYSA-N
XLogP4.49
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate with MolForge

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Related Compounds

tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 83773515
tert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59261180
tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate
CID 171618611
tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 156832114
tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 117046424
(4-methylpiperazin-1-yl)-[8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone
CID 118378860
tert-butyl 6-(2-bromoacetyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 164842732
tert-butyl 7-iodo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
CID 46737977
tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate
CID 59261166
[8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-pyrrolidin-1-ylmethanone
CID 118379027
tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 167066833
6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 22557211

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl 8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 118862275) is tert-butyl 8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl 8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate is CC(C)(C)OC(=O)N1CCOc2c(-c3cnco3)cc(C(F)(F)F)cc21.
What is the InChIKey of tert-butyl 8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is GQQHXFORRDQZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4/c1-16(2,3)26-15(23)22-4-5-24-14-11(13-8-21-9-25-13)6-10(7-12(14)22)17(18,19)20/h6-9H,4-5H2,1-3H3.
What are the key properties of tert-butyl 8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
tert-butyl 8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 370.33 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 118862275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).