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

C10H15NO2 — CID 12988804

IUPAC[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl] acetate
SMILESCC(=O)OC1C[C@H]2C=C[C@@H](C1)N2C
InChIInChI=1S/C10H15NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h3-4,8-10H,5-6H2,1-2H3/t8-,9+,10?
InChIKeyXVCJZEFEPLMMNK-ULKQDVFKSA-N
MW181.23 g/mol
LogP0.95
Rot. Bonds1

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

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl] acetate (PubChem CID 12988804) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl] acetate.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl] acetate
PubChem CID12988804
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl] acetate
SMILESCC(=O)OC1C[C@H]2C=C[C@@H](C1)N2C
InChIInChI=1S/C10H15NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h3-4,8-10H,5-6H2,1-2H3/t8-,9+,10?
InChIKeyXVCJZEFEPLMMNK-ULKQDVFKSA-N
XLogP0.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

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
[(1R,4S)-4-piperidin-1-ylcyclopent-2-en-1-yl] acetate
CID 59511786
methyl (5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 68228911
(4-Piperidin-1-ylcyclopent-2-en-1-yl) acetate
CID 68524236
(8-Methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) acetate
CID 73178589
(8-Methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-sulfanylacetate
CID 87869740
3-Methoxy-8-methyl-8-azabicyclo[3.2.1]oct-6-ene
CID 170152484
ethyl (1R,5S)-3-acetyloxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 11687338
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl] formate
CID 93500484
[(3R)-1-[(1R)-cyclohex-2-en-1-yl]piperidin-3-yl] acetate
CID 101958857
[(3R)-1-[(1S)-cyclohex-2-en-1-yl]piperidin-3-yl] acetate
CID 101958858

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl] acetate?
The IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl] acetate (CID 12988804) is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl] acetate.
What is the SMILES notation for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl] acetate?
The canonical SMILES for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl] acetate is CC(=O)OC1C[C@H]2C=C[C@@H](C1)N2C.
What is the InChIKey of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl] acetate?
The InChIKey is XVCJZEFEPLMMNK-ULKQDVFKSA-N. The full InChI is InChI=1S/C10H15NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h3-4,8-10H,5-6H2,1-2H3/t8-,9+,10?.
What are the key properties of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl] acetate?
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl] acetate has a molecular weight of 181.23 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl] acetate is sourced from PubChem (CID 12988804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).