[(1S,2R,4S,5R)-4-acetyloxy-3-methoxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate

C13H19NO5 — CID 14430947

IUPAC[(1S,2R,4S,5R)-4-acetyloxy-3-methoxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate
SMILESCOC1[C@@H](OC(C)=O)[C@H]2C=C[C@@H]([C@H]1OC(C)=O)N2C
InChIInChI=1S/C13H19NO5/c1-7(15)18-11-9-5-6-10(14(9)3)12(13(11)17-4)19-8(2)16/h5-6,9-13H,1-4H3/t9-,10+,11+,12-,13?
InChIKeyZMNNCURGLUNOGE-IQYBISDWSA-N
MW269.30 g/mol
LogP0.12
Rot. Bonds3

About [(1S,2R,4S,5R)-4-acetyloxy-3-methoxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate

[(1S,2R,4S,5R)-4-acetyloxy-3-methoxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate (PubChem CID 14430947) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is [(1S,2R,4S,5R)-4-acetyloxy-3-methoxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,4S,5R)-4-acetyloxy-3-methoxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate
PubChem CID14430947
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name[(1S,2R,4S,5R)-4-acetyloxy-3-methoxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate
SMILESCOC1[C@@H](OC(C)=O)[C@H]2C=C[C@@H]([C@H]1OC(C)=O)N2C
InChIInChI=1S/C13H19NO5/c1-7(15)18-11-9-5-6-10(14(9)3)12(13(11)17-4)19-8(2)16/h5-6,9-13H,1-4H3/t9-,10+,11+,12-,13?
InChIKeyZMNNCURGLUNOGE-IQYBISDWSA-N
XLogP0.12
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2R,4S,5R)-4-acetyloxy-3-methoxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate with MolForge

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Related Compounds

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[(1R,6S)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium
CID 3071591
Acetic acid, 9-methyl-9-aza-bicyclo[3.3.1]non-6-en-2-yl ester
CID 564938
[(3aR,4R,10aS,10bS)-2,2-dimethyl-4,5,7,10,10a,10b-hexahydro-3aH-[1,3]dioxolo[4,5-a]quinolizin-4-yl] acetate
CID 11219348
[(6R,7S,8S,8aR)-7,8-diacetyloxy-3,5,6,7,8,8a-hexahydroindolizin-6-yl] acetate
CID 164033119
[(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium
CID 3071593
[(1S,2R,4S,5R)-4-acetyloxy-3-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate
CID 14430971
[(1R,6S,7R,9S)-8,9-diacetyloxy-10-azabicyclo[4.3.1]dec-3-en-7-yl] acetate
CID 42611627
[(1S,6R,7R,9S)-8,9-diacetyloxy-10-azabicyclo[4.3.1]dec-3-en-7-yl] acetate
CID 42611733
(6-Deca-1,3,5-trienyl-1,2-dimethylpiperidin-3-yl) acetate
CID 78119544
[(1S,2R,4S,5R)-3,4-diacetyloxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate
CID 101713231
[(1S,2R,4S,5R)-3,4-diacetyloxy-8-(methylamino)-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate
CID 101713239

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R)-4-acetyloxy-3-methoxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate?
The IUPAC name of [(1S,2R,4S,5R)-4-acetyloxy-3-methoxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate (CID 14430947) is [(1S,2R,4S,5R)-4-acetyloxy-3-methoxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate.
What is the SMILES notation for [(1S,2R,4S,5R)-4-acetyloxy-3-methoxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate?
The canonical SMILES for [(1S,2R,4S,5R)-4-acetyloxy-3-methoxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate is COC1[C@@H](OC(C)=O)[C@H]2C=C[C@@H]([C@H]1OC(C)=O)N2C.
What is the InChIKey of [(1S,2R,4S,5R)-4-acetyloxy-3-methoxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate?
The InChIKey is ZMNNCURGLUNOGE-IQYBISDWSA-N. The full InChI is InChI=1S/C13H19NO5/c1-7(15)18-11-9-5-6-10(14(9)3)12(13(11)17-4)19-8(2)16/h5-6,9-13H,1-4H3/t9-,10+,11+,12-,13?.
What are the key properties of [(1S,2R,4S,5R)-4-acetyloxy-3-methoxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate?
[(1S,2R,4S,5R)-4-acetyloxy-3-methoxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate has a molecular weight of 269.30 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R)-4-acetyloxy-3-methoxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate is sourced from PubChem (CID 14430947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).