[(1S,2R,6S)-4,7-dimethyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate

C10H15NO2 — CID 59076455

IUPAC[(1S,2R,6S)-4,7-dimethyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1CC(C)=C[C@H]2[C@@H]1N2C
InChIInChI=1S/C10H15NO2/c1-6-4-8-10(11(8)3)9(5-6)13-7(2)12/h4,8-10H,5H2,1-3H3/t8-,9+,10-,11?/m0/s1
InChIKeyXMGDBVLRLWCGBM-JDUUOCRZSA-N
MW181.23 g/mol
LogP0.95
Rot. Bonds1

About [(1S,2R,6S)-4,7-dimethyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate

[(1S,2R,6S)-4,7-dimethyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate (PubChem CID 59076455) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is [(1S,2R,6S)-4,7-dimethyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,6S)-4,7-dimethyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate
PubChem CID59076455
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name[(1S,2R,6S)-4,7-dimethyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1CC(C)=C[C@H]2[C@@H]1N2C
InChIInChI=1S/C10H15NO2/c1-6-4-8-10(11(8)3)9(5-6)13-7(2)12/h4,8-10H,5H2,1-3H3/t8-,9+,10-,11?/m0/s1
InChIKeyXMGDBVLRLWCGBM-JDUUOCRZSA-N
XLogP0.95
TPSA29.31 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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,5R)-3-methyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-en-7-yl]ethanone
CID 58047975
[(1S,2R,6S)-4-methyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate
CID 59076499
(1R,5R,6R)-5-methoxy-3,7-dimethyl-7-azabicyclo[4.1.0]hept-2-ene
CID 59954528
[2-(Diethylamino)cyclohex-3-en-1-yl] acetate
CID 10560450
[(1R,2R)-2-(diethylamino)cyclohex-3-en-1-yl] acetate
CID 12732254
5-Methoxy-3,7-dimethyl-7-azabicyclo[4.1.0]hept-2-ene
CID 20651712

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S)-4,7-dimethyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate?
The IUPAC name of [(1S,2R,6S)-4,7-dimethyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate (CID 59076455) is [(1S,2R,6S)-4,7-dimethyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate.
What is the SMILES notation for [(1S,2R,6S)-4,7-dimethyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate?
The canonical SMILES for [(1S,2R,6S)-4,7-dimethyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate is CC(=O)O[C@@H]1CC(C)=C[C@H]2[C@@H]1N2C.
What is the InChIKey of [(1S,2R,6S)-4,7-dimethyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate?
The InChIKey is XMGDBVLRLWCGBM-JDUUOCRZSA-N. The full InChI is InChI=1S/C10H15NO2/c1-6-4-8-10(11(8)3)9(5-6)13-7(2)12/h4,8-10H,5H2,1-3H3/t8-,9+,10-,11?/m0/s1.
What are the key properties of [(1S,2R,6S)-4,7-dimethyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate?
[(1S,2R,6S)-4,7-dimethyl-7-azabicyclo[4.1.0]hept-4-en-2-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,2R,6S)-4,7-dimethyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate is sourced from PubChem (CID 59076455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).