tert-butyl (1R,4S)-5-oxo-1-azoniabicyclo[2.2.1]hept-2-ene-1-carboxylate

C11H16NO3+ — CID 87592180

IUPACtert-butyl (1R,4S)-5-oxo-1-azoniabicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)[N@+]12C=C[C@@H](C1)C(=O)C2
InChIInChI=1S/C11H16NO3/c1-11(2,3)15-10(14)12-5-4-8(6-12)9(13)7-12/h4-5,8H,6-7H2,1-3H3/q+1/t8-,12+/m0/s1
InChIKeyONLFRWGKCRAEFG-QPUJVOFHSA-N
MW210.25 g/mol
LogP1.46
Rot. Bonds

About tert-butyl (1R,4S)-5-oxo-1-azoniabicyclo[2.2.1]hept-2-ene-1-carboxylate

tert-butyl (1R,4S)-5-oxo-1-azoniabicyclo[2.2.1]hept-2-ene-1-carboxylate (PubChem CID 87592180) has the molecular formula C11H16NO3+ and a molecular weight of 210.25 g/mol. Its IUPAC name is tert-butyl (1R,4S)-5-oxo-1-azoniabicyclo[2.2.1]hept-2-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4S)-5-oxo-1-azoniabicyclo[2.2.1]hept-2-ene-1-carboxylate
PubChem CID87592180
Molecular FormulaC11H16NO3+
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Nametert-butyl (1R,4S)-5-oxo-1-azoniabicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)[N@+]12C=C[C@@H](C1)C(=O)C2
InChIInChI=1S/C11H16NO3/c1-11(2,3)15-10(14)12-5-4-8(6-12)9(13)7-12/h4-5,8H,6-7H2,1-3H3/q+1/t8-,12+/m0/s1
InChIKeyONLFRWGKCRAEFG-QPUJVOFHSA-N
XLogP1.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4S)-5-oxo-1-azoniabicyclo[2.2.1]hept-2-ene-1-carboxylate?
The IUPAC name of tert-butyl (1R,4S)-5-oxo-1-azoniabicyclo[2.2.1]hept-2-ene-1-carboxylate (CID 87592180) is tert-butyl (1R,4S)-5-oxo-1-azoniabicyclo[2.2.1]hept-2-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,4S)-5-oxo-1-azoniabicyclo[2.2.1]hept-2-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1R,4S)-5-oxo-1-azoniabicyclo[2.2.1]hept-2-ene-1-carboxylate is CC(C)(C)OC(=O)[N@+]12C=C[C@@H](C1)C(=O)C2.
What is the InChIKey of tert-butyl (1R,4S)-5-oxo-1-azoniabicyclo[2.2.1]hept-2-ene-1-carboxylate?
The InChIKey is ONLFRWGKCRAEFG-QPUJVOFHSA-N. The full InChI is InChI=1S/C11H16NO3/c1-11(2,3)15-10(14)12-5-4-8(6-12)9(13)7-12/h4-5,8H,6-7H2,1-3H3/q+1/t8-,12+/m0/s1.
What are the key properties of tert-butyl (1R,4S)-5-oxo-1-azoniabicyclo[2.2.1]hept-2-ene-1-carboxylate?
tert-butyl (1R,4S)-5-oxo-1-azoniabicyclo[2.2.1]hept-2-ene-1-carboxylate has a molecular weight of 210.25 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4S)-5-oxo-1-azoniabicyclo[2.2.1]hept-2-ene-1-carboxylate is sourced from PubChem (CID 87592180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).