tert-butyl (2S,5R)-4-oxo-3-azatricyclo[4.2.1.02,5]non-7-ene-3-carboxylate

C13H17NO3 — CID 59850891

IUPACtert-butyl (2S,5R)-4-oxo-3-azatricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2C3C=CC(C3)[C@@H]21
InChIInChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-10-8-5-4-7(6-8)9(10)11(14)15/h4-5,7-10H,6H2,1-3H3/t7?,8?,9-,10+/m1/s1
InChIKeyIJYPOTKUAMDQOP-BMNUFHGDSA-N
MW235.28 g/mol
LogP1.95
Rot. Bonds

About tert-butyl (2S,5R)-4-oxo-3-azatricyclo[4.2.1.02,5]non-7-ene-3-carboxylate

tert-butyl (2S,5R)-4-oxo-3-azatricyclo[4.2.1.02,5]non-7-ene-3-carboxylate (PubChem CID 59850891) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-oxo-3-azatricyclo[4.2.1.02,5]non-7-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-4-oxo-3-azatricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
PubChem CID59850891
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nametert-butyl (2S,5R)-4-oxo-3-azatricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2C3C=CC(C3)[C@@H]21
InChIInChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-10-8-5-4-7(6-8)9(10)11(14)15/h4-5,7-10H,6H2,1-3H3/t7?,8?,9-,10+/m1/s1
InChIKeyIJYPOTKUAMDQOP-BMNUFHGDSA-N
XLogP1.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,5R)-4-oxo-3-azatricyclo[4.2.1.02,5]non-7-ene-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,3S,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
CID 71122367
tert-butyl (3R,5R)-3-hydroxy-5-methyl-2-oxopyrrolidine-1-carboxylate
CID 10976837
ethane;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tritiomethane
CID 91005858
(1R,2R,6R,7R)-4-methoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 125180580
tert-butyl 2-(aminomethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 72974214
tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 58451499
(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401
(1R,2S,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104406
(1R,2R,6R,7R)-4-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124711200
(1R,2S,6R,7R)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124833190
tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 130866312
tert-butyl (3S,5S)-5-formyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 89448958

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-4-oxo-3-azatricyclo[4.2.1.02,5]non-7-ene-3-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-4-oxo-3-azatricyclo[4.2.1.02,5]non-7-ene-3-carboxylate (CID 59850891) is tert-butyl (2S,5R)-4-oxo-3-azatricyclo[4.2.1.02,5]non-7-ene-3-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-4-oxo-3-azatricyclo[4.2.1.02,5]non-7-ene-3-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-4-oxo-3-azatricyclo[4.2.1.02,5]non-7-ene-3-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@H]2C3C=CC(C3)[C@@H]21.
What is the InChIKey of tert-butyl (2S,5R)-4-oxo-3-azatricyclo[4.2.1.02,5]non-7-ene-3-carboxylate?
The InChIKey is IJYPOTKUAMDQOP-BMNUFHGDSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-10-8-5-4-7(6-8)9(10)11(14)15/h4-5,7-10H,6H2,1-3H3/t7?,8?,9-,10+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-4-oxo-3-azatricyclo[4.2.1.02,5]non-7-ene-3-carboxylate?
tert-butyl (2S,5R)-4-oxo-3-azatricyclo[4.2.1.02,5]non-7-ene-3-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-4-oxo-3-azatricyclo[4.2.1.02,5]non-7-ene-3-carboxylate is sourced from PubChem (CID 59850891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).