tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

C11H17NO2 — CID 10488092

IUPACtert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C11H17NO2/c1-11(2,3)14-10(13)12-8-4-5-9(12)7-6-8/h4-5,8-9H,6-7H2,1-3H3/t8-,9+
InChIKeyJXEJQZWFLWTZFC-DTORHVGOSA-N
MW195.26 g/mol
LogP2.32
Rot. Bonds

About tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (PubChem CID 10488092) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
PubChem CID10488092
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nametert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C11H17NO2/c1-11(2,3)14-10(13)12-8-4-5-9(12)7-6-8/h4-5,8-9H,6-7H2,1-3H3/t8-,9+
InChIKeyJXEJQZWFLWTZFC-DTORHVGOSA-N
XLogP2.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The IUPAC name of tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (CID 10488092) is tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The canonical SMILES for tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The InChIKey is JXEJQZWFLWTZFC-DTORHVGOSA-N. The full InChI is InChI=1S/C11H17NO2/c1-11(2,3)14-10(13)12-8-4-5-9(12)7-6-8/h4-5,8-9H,6-7H2,1-3H3/t8-,9+.
What are the key properties of tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is sourced from PubChem (CID 10488092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).