tert-butyl (1R,5S)-6-oxa-7-azabicyclo[3.2.2]non-8-ene-7-carboxylate

C12H19NO3 — CID 10846823

IUPACtert-butyl (1R,5S)-6-oxa-7-azabicyclo[3.2.2]non-8-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1O[C@@H]2C=C[C@H]1CCC2
InChIInChI=1S/C12H19NO3/c1-12(2,3)15-11(14)13-9-5-4-6-10(16-13)8-7-9/h7-10H,4-6H2,1-3H3/t9-,10+/m1/s1
InChIKeyZLBKDOWTWJOPME-ZJUUUORDSA-N
MW225.29 g/mol
LogP2.65
Rot. Bonds

About tert-butyl (1R,5S)-6-oxa-7-azabicyclo[3.2.2]non-8-ene-7-carboxylate

tert-butyl (1R,5S)-6-oxa-7-azabicyclo[3.2.2]non-8-ene-7-carboxylate (PubChem CID 10846823) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-oxa-7-azabicyclo[3.2.2]non-8-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-oxa-7-azabicyclo[3.2.2]non-8-ene-7-carboxylate
PubChem CID10846823
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl (1R,5S)-6-oxa-7-azabicyclo[3.2.2]non-8-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1O[C@@H]2C=C[C@H]1CCC2
InChIInChI=1S/C12H19NO3/c1-12(2,3)15-11(14)13-9-5-4-6-10(16-13)8-7-9/h7-10H,4-6H2,1-3H3/t9-,10+/m1/s1
InChIKeyZLBKDOWTWJOPME-ZJUUUORDSA-N
XLogP2.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.65
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,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 98052415
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 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 91885346
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 58477127
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 (4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 170131029
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-oxa-7-azabicyclo[3.2.2]non-8-ene-7-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-oxa-7-azabicyclo[3.2.2]non-8-ene-7-carboxylate (CID 10846823) is tert-butyl (1R,5S)-6-oxa-7-azabicyclo[3.2.2]non-8-ene-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-oxa-7-azabicyclo[3.2.2]non-8-ene-7-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-oxa-7-azabicyclo[3.2.2]non-8-ene-7-carboxylate is CC(C)(C)OC(=O)N1O[C@@H]2C=C[C@H]1CCC2.
What is the InChIKey of tert-butyl (1R,5S)-6-oxa-7-azabicyclo[3.2.2]non-8-ene-7-carboxylate?
The InChIKey is ZLBKDOWTWJOPME-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,3)15-11(14)13-9-5-4-6-10(16-13)8-7-9/h7-10H,4-6H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (1R,5S)-6-oxa-7-azabicyclo[3.2.2]non-8-ene-7-carboxylate?
tert-butyl (1R,5S)-6-oxa-7-azabicyclo[3.2.2]non-8-ene-7-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6-oxa-7-azabicyclo[3.2.2]non-8-ene-7-carboxylate is sourced from PubChem (CID 10846823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).