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

C9H13NO2 — CID 59076499

IUPAC[(1S,2R,6S)-4-methyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1CC(C)=C[C@@H]2N[C@@H]21
InChIInChI=1S/C9H13NO2/c1-5-3-7-9(10-7)8(4-5)12-6(2)11/h3,7-10H,4H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyMIPPBTXTGMCLDJ-YIZRAAEISA-N
MW167.21 g/mol
LogP0.61
Rot. Bonds1

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

[(1S,2R,6S)-4-methyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate (PubChem CID 59076499) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is [(1S,2R,6S)-4-methyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,6S)-4-methyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate
PubChem CID59076499
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name[(1S,2R,6S)-4-methyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1CC(C)=C[C@@H]2N[C@@H]21
InChIInChI=1S/C9H13NO2/c1-5-3-7-9(10-7)8(4-5)12-6(2)11/h3,7-10H,4H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyMIPPBTXTGMCLDJ-YIZRAAEISA-N
XLogP0.61
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.61
H-Bond Donors ≤ 51
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

(1R,5R,6R)-3-methyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-ene
CID 58047989
[(1S,2R,6S)-4,7-dimethyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate
CID 59076455

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S)-4-methyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate?
The IUPAC name of [(1S,2R,6S)-4-methyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate (CID 59076499) is [(1S,2R,6S)-4-methyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate.
What is the SMILES notation for [(1S,2R,6S)-4-methyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate?
The canonical SMILES for [(1S,2R,6S)-4-methyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate is CC(=O)O[C@@H]1CC(C)=C[C@@H]2N[C@@H]21.
What is the InChIKey of [(1S,2R,6S)-4-methyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate?
The InChIKey is MIPPBTXTGMCLDJ-YIZRAAEISA-N. The full InChI is InChI=1S/C9H13NO2/c1-5-3-7-9(10-7)8(4-5)12-6(2)11/h3,7-10H,4H2,1-2H3/t7-,8+,9-/m0/s1.
What are the key properties of [(1S,2R,6S)-4-methyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate?
[(1S,2R,6S)-4-methyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate has a molecular weight of 167.21 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S)-4-methyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate is sourced from PubChem (CID 59076499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).