tert-butyl (1S,6R)-5-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate

C15H23NO3 — CID 10978364

IUPACtert-butyl (1S,6R)-5-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
SMILESCC(=O)C1CC=C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO3/c1-10(17)12-7-5-6-11-8-9-13(12)16(11)14(18)19-15(2,3)4/h5-6,11-13H,7-9H2,1-4H3/t11-,12?,13-/m1/s1
InChIKeyHTEYYURGNNKCJC-LKOMHFJYSA-N
MW265.35 g/mol
LogP2.92
Rot. Bonds1

About tert-butyl (1S,6R)-5-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate

tert-butyl (1S,6R)-5-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate (PubChem CID 10978364) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is tert-butyl (1S,6R)-5-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6R)-5-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
PubChem CID10978364
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Nametert-butyl (1S,6R)-5-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
SMILESCC(=O)C1CC=C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO3/c1-10(17)12-7-5-6-11-8-9-13(12)16(11)14(18)19-15(2,3)4/h5-6,11-13H,7-9H2,1-4H3/t11-,12?,13-/m1/s1
InChIKeyHTEYYURGNNKCJC-LKOMHFJYSA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.92
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 (1S,6R)-5-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl (1S,6R)-5-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate (CID 10978364) is tert-butyl (1S,6R)-5-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl (1S,6R)-5-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl (1S,6R)-5-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate is CC(=O)C1CC=C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,6R)-5-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The InChIKey is HTEYYURGNNKCJC-LKOMHFJYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10(17)12-7-5-6-11-8-9-13(12)16(11)14(18)19-15(2,3)4/h5-6,11-13H,7-9H2,1-4H3/t11-,12?,13-/m1/s1.
What are the key properties of tert-butyl (1S,6R)-5-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
tert-butyl (1S,6R)-5-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate has a molecular weight of 265.35 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6R)-5-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 10978364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).