(1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl (1S,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H22N2O4 — CID 162179585

IUPAC(1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl (1S,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2C=C[C@@H]1C2.O=C1N[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H15NO3.C6H7NO/c1-11(2,3)15-10(14)12-8-5-4-7(6-8)9(12)13;8-6-4-1-2-5(3-4)7-6/h4-5,7-8H,6H2,1-3H3;1-2,4-5H,3H2,(H,7,8)/t7-,8-;4-,5-/m11/s1
InChIKeyZOVMNOPIHMOADS-PXTFGANHSA-N
MW318.37 g/mol
LogP1.77
Rot. Bonds

About (1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl (1S,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

(1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl (1S,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 162179585) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl (1S,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl (1S,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID162179585
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl (1S,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2C=C[C@@H]1C2.O=C1N[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H15NO3.C6H7NO/c1-11(2,3)15-10(14)12-8-5-4-7(6-8)9(12)13;8-6-4-1-2-5(3-4)7-6/h4-5,7-8H,6H2,1-3H3;1-2,4-5H,3H2,(H,7,8)/t7-,8-;4-,5-/m11/s1
InChIKeyZOVMNOPIHMOADS-PXTFGANHSA-N
XLogP1.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl (1S,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-3-methylcyclopent-3-en-1-yl]carbamate;tert-butyl N-[(1R)-4-methylcyclopent-2-en-1-yl]carbamate;tert-butyl (1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(carbon dioxide)
CID 161043934
tert-butyl N-[(1R)-3-methylcyclopent-3-en-1-yl]carbamate;tert-butyl N-[(1S)-4-methylcyclopent-2-en-1-yl]carbamate;tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(carbon dioxide)
CID 161043935
(1R,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl (1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 162179586
2-Azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 162179587

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl (1S,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl (1S,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 162179585) is (1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl (1S,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl (1S,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl (1S,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@H]2C=C[C@@H]1C2.O=C1N[C@@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl (1S,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ZOVMNOPIHMOADS-PXTFGANHSA-N. The full InChI is InChI=1S/C11H15NO3.C6H7NO/c1-11(2,3)15-10(14)12-8-5-4-7(6-8)9(12)13;8-6-4-1-2-5(3-4)7-6/h4-5,7-8H,6H2,1-3H3;1-2,4-5H,3H2,(H,7,8)/t7-,8-;4-,5-/m11/s1.
What are the key properties of (1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl (1S,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl (1S,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 1.77, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl (1S,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 162179585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).