methyl (1S,2S,5S)-2-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C11H15NO3 — CID 11481209

IUPACmethyl (1S,2S,5S)-2-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCC[C@@H]1C(=O)C[C@H]2C=C[C@@H]1N2C(=O)OC
InChIInChI=1S/C11H15NO3/c1-3-8-9-5-4-7(6-10(8)13)12(9)11(14)15-2/h4-5,7-9H,3,6H2,1-2H3/t7-,8+,9+/m1/s1
InChIKeyKZHOPQRWZNBEEI-VGMNWLOBSA-N
MW209.24 g/mol
LogP1.36
Rot. Bonds1

About methyl (1S,2S,5S)-2-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

methyl (1S,2S,5S)-2-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 11481209) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is methyl (1S,2S,5S)-2-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,5S)-2-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID11481209
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Namemethyl (1S,2S,5S)-2-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCC[C@@H]1C(=O)C[C@H]2C=C[C@@H]1N2C(=O)OC
InChIInChI=1S/C11H15NO3/c1-3-8-9-5-4-7(6-10(8)13)12(9)11(14)15-2/h4-5,7-9H,3,6H2,1-2H3/t7-,8+,9+/m1/s1
InChIKeyKZHOPQRWZNBEEI-VGMNWLOBSA-N
XLogP1.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,5S)-2-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate with MolForge

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Related Compounds

tert-Butyl 3-oxo-8-azabicyclo(3.2.1)oct-6-ene-8-carboxylate
CID 71607260
8-(2-Acetoxyethyl)-2,4-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 73192702
methyl (1S,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 11252344
Methyl 2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 12413222
8-Carboethoxy-8-azabicyclo[3.2.1]oct-6-ene-3-one
CID 129824346
methyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 11138335
2-[(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-en-8-yl]ethyl acetate
CID 15353127
Methyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate
CID 135004127
(1R,5S)-8-acetyl-2,2,4,4-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 138964665
methyl (1R,5S)-1-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 138965645
methyl (1S,5R)-6-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 138965826
2-Azabicyclo(3.2.1)oct-6-ene-2-carboxylic acid methyl ester
CID 143335

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,5S)-2-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of methyl (1S,2S,5S)-2-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 11481209) is methyl (1S,2S,5S)-2-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for methyl (1S,2S,5S)-2-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for methyl (1S,2S,5S)-2-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is CC[C@@H]1C(=O)C[C@H]2C=C[C@@H]1N2C(=O)OC.
What is the InChIKey of methyl (1S,2S,5S)-2-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is KZHOPQRWZNBEEI-VGMNWLOBSA-N. The full InChI is InChI=1S/C11H15NO3/c1-3-8-9-5-4-7(6-10(8)13)12(9)11(14)15-2/h4-5,7-9H,3,6H2,1-2H3/t7-,8+,9+/m1/s1.
What are the key properties of methyl (1S,2S,5S)-2-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
methyl (1S,2S,5S)-2-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,5S)-2-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 11481209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).