tert-butyl 1-ethenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

C12H19NO3 — CID 131676424

IUPACtert-butyl 1-ethenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESC=CC12CC(CO1)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H19NO3/c1-5-12-6-9(7-15-12)13(8-12)10(14)16-11(2,3)4/h5,9H,1,6-8H2,2-4H3
InChIKeyOGBSSEYEKYIOTI-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.95
Rot. Bonds1

About tert-butyl 1-ethenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

tert-butyl 1-ethenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate (PubChem CID 131676424) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl 1-ethenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-ethenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
PubChem CID131676424
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl 1-ethenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESC=CC12CC(CO1)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H19NO3/c1-5-12-6-9(7-15-12)13(8-12)10(14)16-11(2,3)4/h5,9H,1,6-8H2,2-4H3
InChIKeyOGBSSEYEKYIOTI-UHFFFAOYSA-N
XLogP1.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.95
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 (1S,4S)-1-(aminomethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 124704153
tert-butyl 6-prop-1-en-2-yl-5-azaspiro[2.4]heptane-5-carboxylate
CID 118333554
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid
CID 22235304
tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58395160
tert-butyl (1R,5R)-1-hydroxy-2-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate
CID 130892555
tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid
CID 145420609
tert-butyl (2S)-4,4-dichloro-2-formylpyrrolidine-1-carboxylate
CID 141300395
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid
CID 175259856
(1R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylic acid
CID 155904575
tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
CID 155970912
tert-butyl 2-acetyl-4,4-dimethylpyrrolidine-1-carboxylate
CID 76789699
tert-butyl (1S,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate
CID 124544654

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-ethenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The IUPAC name of tert-butyl 1-ethenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate (CID 131676424) is tert-butyl 1-ethenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl 1-ethenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The canonical SMILES for tert-butyl 1-ethenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate is C=CC12CC(CO1)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 1-ethenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The InChIKey is OGBSSEYEKYIOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-12-6-9(7-15-12)13(8-12)10(14)16-11(2,3)4/h5,9H,1,6-8H2,2-4H3.
What are the key properties of tert-butyl 1-ethenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
tert-butyl 1-ethenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-ethenyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate is sourced from PubChem (CID 131676424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).