ethyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C13H19NO4 — CID 592333

IUPACethyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCCOC(=O)N1C2C=CCC1C(OC(C)=O)CC2
InChIInChI=1S/C13H19NO4/c1-3-17-13(16)14-10-5-4-6-11(14)12(8-7-10)18-9(2)15/h4-5,10-12H,3,6-8H2,1-2H3
InChIKeyLXJGRFHPPHBCAE-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.87
Rot. Bonds2

About ethyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

ethyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 592333) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID592333
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCCOC(=O)N1C2C=CCC1C(OC(C)=O)CC2
InChIInChI=1S/C13H19NO4/c1-3-17-13(16)14-10-5-4-6-11(14)12(8-7-10)18-9(2)15/h4-5,10-12H,3,6-8H2,1-2H3
InChIKeyLXJGRFHPPHBCAE-UHFFFAOYSA-N
XLogP1.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 71578973
tert-butyl (2S)-2-[(1S)-1-acetyloxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134859693
Acetic acid, 9-methyl-9-aza-bicyclo[3.3.1]non-6-en-2-yl ester
CID 564938
methyl 1-oxo-3-pentyl-4,4a,7,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazine-8-carboxylate
CID 21678562
methyl (1R,5S,8S)-8-acetyloxy-2-methoxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 10563892
ethyl (1R,5S)-3-acetyloxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 11687338
methyl (1R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 15345638
ethyl (1R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 22217093
(6-Deca-1,3,5-trienyl-1,2-dimethylpiperidin-3-yl) acetate
CID 78119544
ethyl (1S,5S,6S)-6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 101606568
ethyl (1R,5R,6R)-6-hydroxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 101607060
ethyl (1S,5S,6S)-6-hydroxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 101607061

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of ethyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 592333) is ethyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for ethyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for ethyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CCOC(=O)N1C2C=CCC1C(OC(C)=O)CC2.
What is the InChIKey of ethyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is LXJGRFHPPHBCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-17-13(16)14-10-5-4-6-11(14)12(8-7-10)18-9(2)15/h4-5,10-12H,3,6-8H2,1-2H3.
What are the key properties of ethyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
ethyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 592333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).