tert-butyl (3S,6R)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate

C11H19NO3 — CID 102237910

IUPACtert-butyl (3S,6R)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate
SMILESC[C@@H]1C=C[C@H](C)N(C(=O)OC(C)(C)C)O1
InChIInChI=1S/C11H19NO3/c1-8-6-7-9(2)15-12(8)10(13)14-11(3,4)5/h6-9H,1-5H3/t8-,9+/m0/s1
InChIKeyQFMAVQVTZZPPMX-DTWKUNHWSA-N
MW213.28 g/mol
LogP2.50
Rot. Bonds

About tert-butyl (3S,6R)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate

tert-butyl (3S,6R)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate (PubChem CID 102237910) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl (3S,6R)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,6R)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate
PubChem CID102237910
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl (3S,6R)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate
SMILESC[C@@H]1C=C[C@H](C)N(C(=O)OC(C)(C)C)O1
InChIInChI=1S/C11H19NO3/c1-8-6-7-9(2)15-12(8)10(13)14-11(3,4)5/h6-9H,1-5H3/t8-,9+/m0/s1
InChIKeyQFMAVQVTZZPPMX-DTWKUNHWSA-N
XLogP2.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,6S)-6-(acetyloxymethyl)-3-methyl-3,6-dihydrooxazine-2-carboxylate
CID 44514623
tert-butyl 2,5-dimethyl-2,5-dihydropyrrole-1-carboxylate
CID 133054170
tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 98052415
tert-butyl (1R,5S)-6-oxa-7-azabicyclo[3.2.2]non-8-ene-7-carboxylate
CID 10846823
tert-butyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162761492
tert-butyl 2-oxa-3-azabicyclo[2.2.1]heptane-3-carboxylate
CID 135742592
ditert-butyl (3S)-3-methyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 102024686
tert-butyl 2-tert-butyl-2H-pyridine-1-carboxylate
CID 167590283
2-O-tert-butyl 6-O-ethyl (3S,6R)-3-(hydroxymethyl)-3,6-dihydrooxazine-2,6-dicarboxylate
CID 71467074
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (2S)-2-tert-butyl-2H-1,3-oxazole-3-carboxylate
CID 121002766
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6R)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate?
The IUPAC name of tert-butyl (3S,6R)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate (CID 102237910) is tert-butyl (3S,6R)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate.
What is the SMILES notation for tert-butyl (3S,6R)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate?
The canonical SMILES for tert-butyl (3S,6R)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate is C[C@@H]1C=C[C@H](C)N(C(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl (3S,6R)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate?
The InChIKey is QFMAVQVTZZPPMX-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H19NO3/c1-8-6-7-9(2)15-12(8)10(13)14-11(3,4)5/h6-9H,1-5H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (3S,6R)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate?
tert-butyl (3S,6R)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6R)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate is sourced from PubChem (CID 102237910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).