tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate

C17H18F2N2O3 — CID 147016335

IUPACtert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2noc(-c3ccc(F)cc3F)c2C1
InChIInChI=1S/C17H18F2N2O3/c1-17(2,3)23-16(22)21-7-6-14-12(9-21)15(24-20-14)11-5-4-10(18)8-13(11)19/h4-5,8H,6-7,9H2,1-3H3
InChIKeyAUVQPKBTODXRJF-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.91
Rot. Bonds1

About tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 147016335) has the molecular formula C17H18F2N2O3 and a molecular weight of 336.34 g/mol. Its IUPAC name is tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
PubChem CID147016335
Molecular FormulaC17H18F2N2O3
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Nametert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2noc(-c3ccc(F)cc3F)c2C1
InChIInChI=1S/C17H18F2N2O3/c1-17(2,3)23-16(22)21-7-6-14-12(9-21)15(24-20-14)11-5-4-10(18)8-13(11)19/h4-5,8H,6-7,9H2,1-3H3
InChIKeyAUVQPKBTODXRJF-UHFFFAOYSA-N
XLogP3.91
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate (CID 147016335) is tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2noc(-c3ccc(F)cc3F)c2C1.
What is the InChIKey of tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is AUVQPKBTODXRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O3/c1-17(2,3)23-16(22)21-7-6-14-12(9-21)15(24-20-14)11-5-4-10(18)8-13(11)19/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 336.34 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 147016335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).