tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate

C11H17NO3 — CID 98052415

IUPACtert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1O[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C11H17NO3/c1-11(2,3)14-10(13)12-8-4-6-9(15-12)7-5-8/h4,6,8-9H,5,7H2,1-3H3/t8-,9-/m0/s1
InChIKeyKWICUYZLFNKYIA-IUCAKERBSA-N
MW211.26 g/mol
LogP2.26
Rot. Bonds

About tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate

tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate (PubChem CID 98052415) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
PubChem CID98052415
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nametert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1O[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C11H17NO3/c1-11(2,3)14-10(13)12-8-4-6-9(15-12)7-5-8/h4,6,8-9H,5,7H2,1-3H3/t8-,9-/m0/s1
InChIKeyKWICUYZLFNKYIA-IUCAKERBSA-N
XLogP2.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.26
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 (1R,5S)-6-oxa-7-azabicyclo[3.2.2]non-8-ene-7-carboxylate
CID 10846823
tert-butyl (3S,6R)-3,6-dimethyl-3,6-dihydrooxazine-2-carboxylate
CID 102237910
tert-butyl 2-oxa-3-azabicyclo[2.2.1]heptane-3-carboxylate
CID 135742592
tert-butyl (2S)-2-[1-methoxy-2-methyl-3-[[1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate
CID 138691866
tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 91885346
tert-butyl (4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 170131029
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazolidine-3-carboxylic acid
CID 67558381
methyl (E)-3-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]prop-2-enoate
CID 101061413
(1S,4R)-bicyclo[2.2.1]hept-2-ene;tert-butyl (1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 158451480
tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 153386486
ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
CID 101100448
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The IUPAC name of tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate (CID 98052415) is tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The canonical SMILES for tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate is CC(C)(C)OC(=O)N1O[C@H]2C=C[C@H]1CC2.
What is the InChIKey of tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The InChIKey is KWICUYZLFNKYIA-IUCAKERBSA-N. The full InChI is InChI=1S/C11H17NO3/c1-11(2,3)14-10(13)12-8-4-6-9(15-12)7-5-8/h4,6,8-9H,5,7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate is sourced from PubChem (CID 98052415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).