tert-butyl (4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate

C12H22N2O3 — CID 124666919

IUPACtert-butyl (4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H]2CCNC[C@@H]21
InChIInChI=1S/C12H22N2O3/c1-12(2,3)17-11(15)14-6-7-16-10-4-5-13-8-9(10)14/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyOAJIQHJOQXQMMQ-VHSXEESVSA-N
MW242.32 g/mol
LogP0.98
Rot. Bonds

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

tert-butyl (4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate (PubChem CID 124666919) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl (4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate
PubChem CID124666919
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl (4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H]2CCNC[C@@H]21
InChIInChI=1S/C12H22N2O3/c1-12(2,3)17-11(15)14-6-7-16-10-4-5-13-8-9(10)14/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyOAJIQHJOQXQMMQ-VHSXEESVSA-N
XLogP0.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate?
The IUPAC name of tert-butyl (4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate (CID 124666919) is tert-butyl (4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl (4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate?
The canonical SMILES for tert-butyl (4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H]2CCNC[C@@H]21.
What is the InChIKey of tert-butyl (4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate?
The InChIKey is OAJIQHJOQXQMMQ-VHSXEESVSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-12(2,3)17-11(15)14-6-7-16-10-4-5-13-8-9(10)14/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl (4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate?
tert-butyl (4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 124666919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).