tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate

C12H17N3O3 — CID 171618611

IUPACtert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2cc(N)ncc21
InChIInChI=1S/C12H17N3O3/c1-12(2,3)18-11(16)15-4-5-17-9-6-10(13)14-7-8(9)15/h6-7H,4-5H2,1-3H3,(H2,13,14)
InChIKeyVAUIPBGYKQWBQU-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.80
Rot. Bonds

About tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate

tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate (PubChem CID 171618611) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate
PubChem CID171618611
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nametert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2cc(N)ncc21
InChIInChI=1S/C12H17N3O3/c1-12(2,3)18-11(16)15-4-5-17-9-6-10(13)14-7-8(9)15/h6-7H,4-5H2,1-3H3,(H2,13,14)
InChIKeyVAUIPBGYKQWBQU-UHFFFAOYSA-N
XLogP1.80
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate?
The IUPAC name of tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate (CID 171618611) is tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate?
The canonical SMILES for tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate is CC(C)(C)OC(=O)N1CCOc2cc(N)ncc21.
What is the InChIKey of tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate?
The InChIKey is VAUIPBGYKQWBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-12(2,3)18-11(16)15-4-5-17-9-6-10(13)14-7-8(9)15/h6-7H,4-5H2,1-3H3,(H2,13,14).
What are the key properties of tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate?
tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 171618611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).