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

C12H20N2O3 — CID 156519613

IUPACtert-butyl (4aR,8aS)-1,2,3,4a,5,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C[C@@H]2NCCO[C@@H]2C1
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-11(15)14-6-4-9-10(8-14)16-7-5-13-9/h4,6,9-10,13H,5,7-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyYBIZXEUQVSOSCO-VHSXEESVSA-N
MW240.30 g/mol
LogP1.11
Rot. Bonds

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

tert-butyl (4aR,8aS)-1,2,3,4a,5,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate (PubChem CID 156519613) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl (4aR,8aS)-1,2,3,4a,5,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,8aS)-1,2,3,4a,5,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate
PubChem CID156519613
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nametert-butyl (4aR,8aS)-1,2,3,4a,5,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C[C@@H]2NCCO[C@@H]2C1
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-11(15)14-6-4-9-10(8-14)16-7-5-13-9/h4,6,9-10,13H,5,7-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyYBIZXEUQVSOSCO-VHSXEESVSA-N
XLogP1.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4aR,8aS)-1,2,3,4a,5,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate with MolForge

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Related Compounds

(4aR,8aS)-6-propan-2-yl-1,2,3,4a,5,8a-hexahydropyrido[3,4-b][1,4]oxazine
CID 167135040
Tert-butyl 4-(2-but-3-enoxyethylamino)piperidine-1-carboxylate
CID 103854342
cis--tert-Butyl 3,4,4a,5-tetrahydro-2H-pyrido[4,3-b][1,4]oxazine-6(8aH)-carboxylate
CID 118798288
tert-butyl (4aR,8aR)-2,3,4,4a,5,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carboxylate
CID 137795319

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,8aS)-1,2,3,4a,5,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate?
The IUPAC name of tert-butyl (4aR,8aS)-1,2,3,4a,5,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate (CID 156519613) is tert-butyl (4aR,8aS)-1,2,3,4a,5,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate.
What is the SMILES notation for tert-butyl (4aR,8aS)-1,2,3,4a,5,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate?
The canonical SMILES for tert-butyl (4aR,8aS)-1,2,3,4a,5,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate is CC(C)(C)OC(=O)N1C=C[C@@H]2NCCO[C@@H]2C1.
What is the InChIKey of tert-butyl (4aR,8aS)-1,2,3,4a,5,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate?
The InChIKey is YBIZXEUQVSOSCO-VHSXEESVSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-12(2,3)17-11(15)14-6-4-9-10(8-14)16-7-5-13-9/h4,6,9-10,13H,5,7-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl (4aR,8aS)-1,2,3,4a,5,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate?
tert-butyl (4aR,8aS)-1,2,3,4a,5,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,8aS)-1,2,3,4a,5,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate is sourced from PubChem (CID 156519613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).