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

C12H17NO4 — CID 121002795

IUPACmethyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOC(=O)N1C2C=CCC1C(OC(C)=O)CC2
InChIInChI=1S/C12H17NO4/c1-8(14)17-11-7-6-9-4-3-5-10(11)13(9)12(15)16-2/h3-4,9-11H,5-7H2,1-2H3
InChIKeyKXIKVPLZNWKVOP-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.48
Rot. Bonds1

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

methyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 121002795) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID121002795
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOC(=O)N1C2C=CCC1C(OC(C)=O)CC2
InChIInChI=1S/C12H17NO4/c1-8(14)17-11-7-6-9-4-3-5-10(11)13(9)12(15)16-2/h3-4,9-11H,5-7H2,1-2H3
InChIKeyKXIKVPLZNWKVOP-UHFFFAOYSA-N
XLogP1.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
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'}

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Related Compounds

Microgrewiapine A 3-Acetate
CID 71578973
Acetic acid, 9-methyl-9-aza-bicyclo[3.3.1]non-6-en-2-yl ester
CID 564938
9-Azabicyclo[3.3.1]non-2-ene-9-carboxylic acid, 6-(acetyloxy)-, ethyl ester, endo-
CID 592333
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
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
[(3R)-1-[(1R)-cyclohex-2-en-1-yl]piperidin-3-yl] acetate
CID 101958857

Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of methyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 121002795) is methyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for methyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for methyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is COC(=O)N1C2C=CCC1C(OC(C)=O)CC2.
What is the InChIKey of methyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is KXIKVPLZNWKVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(14)17-11-7-6-9-4-3-5-10(11)13(9)12(15)16-2/h3-4,9-11H,5-7H2,1-2H3.
What are the key properties of methyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
methyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyloxy-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 121002795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).