ethyl (1R,5S)-3-acetyloxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C12H17NO4 — CID 11687338

IUPACethyl (1R,5S)-3-acetyloxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2C=C[C@H]1CC(OC(C)=O)C2
InChIInChI=1S/C12H17NO4/c1-3-16-12(15)13-9-4-5-10(13)7-11(6-9)17-8(2)14/h4-5,9-11H,3,6-7H2,1-2H3/t9-,10+,11?
InChIKeyQVFNMXNWEFTEOZ-ZACCUICWSA-N
MW239.27 g/mol
LogP1.48
Rot. Bonds2

About ethyl (1R,5S)-3-acetyloxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

ethyl (1R,5S)-3-acetyloxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 11687338) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl (1R,5S)-3-acetyloxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-3-acetyloxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID11687338
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl (1R,5S)-3-acetyloxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2C=C[C@H]1CC(OC(C)=O)C2
InChIInChI=1S/C12H17NO4/c1-3-16-12(15)13-9-4-5-10(13)7-11(6-9)17-8(2)14/h4-5,9-11H,3,6-7H2,1-2H3/t9-,10+,11?
InChIKeyQVFNMXNWEFTEOZ-ZACCUICWSA-N
XLogP1.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

3alpha-Acetoxytrop-6-ene
CID 12988804
9-Azabicyclo[3.3.1]non-2-ene-9-carboxylic acid, 6-(acetyloxy)-, ethyl ester, endo-
CID 592333
Methyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 58338108
methyl (1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 58414815
methyl (5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 68228911
Ethyl 8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 70345617
(8-Methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) acetate
CID 73178589
ethyl (1'R,5'S)-spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]oct-6-ene]-8'-carboxylate
CID 10514146
ethyl (1R,5S)-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 10583555
ethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 12988802
ethyl (1R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 22217093
tert-Butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 91885346

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-3-acetyloxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of ethyl (1R,5S)-3-acetyloxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 11687338) is ethyl (1R,5S)-3-acetyloxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-3-acetyloxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for ethyl (1R,5S)-3-acetyloxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is CCOC(=O)N1[C@@H]2C=C[C@H]1CC(OC(C)=O)C2.
What is the InChIKey of ethyl (1R,5S)-3-acetyloxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is QVFNMXNWEFTEOZ-ZACCUICWSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-16-12(15)13-9-4-5-10(13)7-11(6-9)17-8(2)14/h4-5,9-11H,3,6-7H2,1-2H3/t9-,10+,11?.
What are the key properties of ethyl (1R,5S)-3-acetyloxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
ethyl (1R,5S)-3-acetyloxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-3-acetyloxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 11687338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).