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

C13H24N2O3 — CID 166524590

IUPACtert-butyl (4aS,7S,8aR)-7-methyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate
SMILESC[C@H]1C[C@H]2OCCN(C(=O)OC(C)(C)C)[C@H]2CN1
InChIInChI=1S/C13H24N2O3/c1-9-7-11-10(8-14-9)15(5-6-17-11)12(16)18-13(2,3)4/h9-11,14H,5-8H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeyFPNMQQFHEXWTJX-GARJFASQSA-N
MW256.35 g/mol
LogP1.37
Rot. Bonds

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

tert-butyl (4aS,7S,8aR)-7-methyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate (PubChem CID 166524590) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl (4aS,7S,8aR)-7-methyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,7S,8aR)-7-methyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate
PubChem CID166524590
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl (4aS,7S,8aR)-7-methyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate
SMILESC[C@H]1C[C@H]2OCCN(C(=O)OC(C)(C)C)[C@H]2CN1
InChIInChI=1S/C13H24N2O3/c1-9-7-11-10(8-14-9)15(5-6-17-11)12(16)18-13(2,3)4/h9-11,14H,5-8H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeyFPNMQQFHEXWTJX-GARJFASQSA-N
XLogP1.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

tert-butyl (4aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylate
CID 155619765
tert-butyl 6-amino-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate
CID 155977943
tert-butyl (4aR,7aS)-6-oxo-2,3,4a,5,7,7a-hexahydrocyclopenta[b][1,4]oxazine-4-carboxylate
CID 162341137
tert-butyl 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 141197728
4-O-tert-butyl 6-O-ethyl (4aS,6S,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4,6-dicarboxylate
CID 124518408
tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;hydrochloride
CID 134819080
tert-butyl (4aS,7S,7aS)-7-hydroxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate
CID 71305956
tert-butyl (4aR,10aR)-7-methylidene-3,4a,5,6,8,9,10,10a-octahydro-2H-cycloocta[b][1,4]oxazine-4-carboxylate
CID 144754819
tert-butyl (2R)-2-[(2S)-oxiran-2-yl]azetidine-1-carboxylate
CID 58697632
tert-butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate
CID 11745988
tert-butyl 8-methyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine-5-carboxylate
CID 82667287
tert-butyl (2S)-2-(hydroxymethyl)-3-methylmorpholine-4-carboxylate
CID 175950110

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,7S,8aR)-7-methyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate?
The IUPAC name of tert-butyl (4aS,7S,8aR)-7-methyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate (CID 166524590) is tert-butyl (4aS,7S,8aR)-7-methyl-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,7S,8aR)-7-methyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate?
The canonical SMILES for tert-butyl (4aS,7S,8aR)-7-methyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate is C[C@H]1C[C@H]2OCCN(C(=O)OC(C)(C)C)[C@H]2CN1.
What is the InChIKey of tert-butyl (4aS,7S,8aR)-7-methyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate?
The InChIKey is FPNMQQFHEXWTJX-GARJFASQSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9-7-11-10(8-14-9)15(5-6-17-11)12(16)18-13(2,3)4/h9-11,14H,5-8H2,1-4H3/t9-,10-,11+/m0/s1.
What are the key properties of tert-butyl (4aS,7S,8aR)-7-methyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate?
tert-butyl (4aS,7S,8aR)-7-methyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate has a molecular weight of 256.35 g/mol, XLogP of 1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,7S,8aR)-7-methyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 166524590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).