tert-butyl 8-fluoro-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate

C12H21FN2O3 — CID 130114757

IUPACtert-butyl 8-fluoro-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)C2OCCNC2C1
InChIInChI=1S/C12H21FN2O3/c1-12(2,3)18-11(16)15-6-8(13)10-9(7-15)14-4-5-17-10/h8-10,14H,4-7H2,1-3H3
InChIKeyZPJVVASQWIRGCF-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.93
Rot. Bonds

About tert-butyl 8-fluoro-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate

tert-butyl 8-fluoro-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate (PubChem CID 130114757) has the molecular formula C12H21FN2O3 and a molecular weight of 260.31 g/mol. Its IUPAC name is tert-butyl 8-fluoro-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-fluoro-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate
PubChem CID130114757
Molecular FormulaC12H21FN2O3
Molecular Weight260.31 g/mol
Exact Mass260.15
IUPAC Nametert-butyl 8-fluoro-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)C2OCCNC2C1
InChIInChI=1S/C12H21FN2O3/c1-12(2,3)18-11(16)15-6-8(13)10-9(7-15)14-4-5-17-10/h8-10,14H,4-7H2,1-3H3
InChIKeyZPJVVASQWIRGCF-UHFFFAOYSA-N
XLogP0.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 8-fluoro-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-fluoro-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate?
The IUPAC name of tert-butyl 8-fluoro-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate (CID 130114757) is tert-butyl 8-fluoro-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate.
What is the SMILES notation for tert-butyl 8-fluoro-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate?
The canonical SMILES for tert-butyl 8-fluoro-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate is CC(C)(C)OC(=O)N1CC(F)C2OCCNC2C1.
What is the InChIKey of tert-butyl 8-fluoro-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate?
The InChIKey is ZPJVVASQWIRGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN2O3/c1-12(2,3)18-11(16)15-6-8(13)10-9(7-15)14-4-5-17-10/h8-10,14H,4-7H2,1-3H3.
What are the key properties of tert-butyl 8-fluoro-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate?
tert-butyl 8-fluoro-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate has a molecular weight of 260.31 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-fluoro-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate is sourced from PubChem (CID 130114757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).