tert-butyl (1R)-1-methyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate

C13H19NO3 — CID 155439688

IUPACtert-butyl (1R)-1-methyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@]2(C)CC=CC1C2
InChIInChI=1S/C13H19NO3/c1-12(2,3)17-11(16)14-9-6-5-7-13(4,8-9)10(14)15/h5-6,9H,7-8H2,1-4H3/t9?,13-/m1/s1
InChIKeyDAKPUWVICJSVSX-WCRCJTMVSA-N
MW237.30 g/mol
LogP2.49
Rot. Bonds

About tert-butyl (1R)-1-methyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate

tert-butyl (1R)-1-methyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate (PubChem CID 155439688) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl (1R)-1-methyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-1-methyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
PubChem CID155439688
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nametert-butyl (1R)-1-methyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@]2(C)CC=CC1C2
InChIInChI=1S/C13H19NO3/c1-12(2,3)17-11(16)14-9-6-5-7-13(4,8-9)10(14)15/h5-6,9H,7-8H2,1-4H3/t9?,13-/m1/s1
InChIKeyDAKPUWVICJSVSX-WCRCJTMVSA-N
XLogP2.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-1-methyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate?
The IUPAC name of tert-butyl (1R)-1-methyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate (CID 155439688) is tert-butyl (1R)-1-methyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate.
What is the SMILES notation for tert-butyl (1R)-1-methyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate?
The canonical SMILES for tert-butyl (1R)-1-methyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@]2(C)CC=CC1C2.
What is the InChIKey of tert-butyl (1R)-1-methyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate?
The InChIKey is DAKPUWVICJSVSX-WCRCJTMVSA-N. The full InChI is InChI=1S/C13H19NO3/c1-12(2,3)17-11(16)14-9-6-5-7-13(4,8-9)10(14)15/h5-6,9H,7-8H2,1-4H3/t9?,13-/m1/s1.
What are the key properties of tert-butyl (1R)-1-methyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate?
tert-butyl (1R)-1-methyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-1-methyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate is sourced from PubChem (CID 155439688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).