(1R,2R,6S)-2,4,6-trimethyl-7-azabicyclo[4.2.0]oct-3-en-8-one

C10H15NO — CID 94034733

IUPAC(1R,2R,6S)-2,4,6-trimethyl-7-azabicyclo[4.2.0]oct-3-en-8-one
SMILESCC1=C[C@@H](C)[C@H]2C(=O)N[C@@]2(C)C1
InChIInChI=1S/C10H15NO/c1-6-4-7(2)8-9(12)11-10(8,3)5-6/h4,7-8H,5H2,1-3H3,(H,11,12)/t7-,8+,10+/m1/s1
InChIKeyGLKFDURQETVZTJ-WEDXCCLWSA-N
MW165.24 g/mol
LogP1.48
Rot. Bonds

About (1R,2R,6S)-2,4,6-trimethyl-7-azabicyclo[4.2.0]oct-3-en-8-one

(1R,2R,6S)-2,4,6-trimethyl-7-azabicyclo[4.2.0]oct-3-en-8-one (PubChem CID 94034733) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (1R,2R,6S)-2,4,6-trimethyl-7-azabicyclo[4.2.0]oct-3-en-8-one.

Molecular Properties

Compound Name(1R,2R,6S)-2,4,6-trimethyl-7-azabicyclo[4.2.0]oct-3-en-8-one
PubChem CID94034733
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(1R,2R,6S)-2,4,6-trimethyl-7-azabicyclo[4.2.0]oct-3-en-8-one
SMILESCC1=C[C@@H](C)[C@H]2C(=O)N[C@@]2(C)C1
InChIInChI=1S/C10H15NO/c1-6-4-7(2)8-9(12)11-10(8,3)5-6/h4,7-8H,5H2,1-3H3,(H,11,12)/t7-,8+,10+/m1/s1
InChIKeyGLKFDURQETVZTJ-WEDXCCLWSA-N
XLogP1.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S)-2,4,6-trimethyl-7-azabicyclo[4.2.0]oct-3-en-8-one?
The IUPAC name of (1R,2R,6S)-2,4,6-trimethyl-7-azabicyclo[4.2.0]oct-3-en-8-one (CID 94034733) is (1R,2R,6S)-2,4,6-trimethyl-7-azabicyclo[4.2.0]oct-3-en-8-one.
What is the SMILES notation for (1R,2R,6S)-2,4,6-trimethyl-7-azabicyclo[4.2.0]oct-3-en-8-one?
The canonical SMILES for (1R,2R,6S)-2,4,6-trimethyl-7-azabicyclo[4.2.0]oct-3-en-8-one is CC1=C[C@@H](C)[C@H]2C(=O)N[C@@]2(C)C1.
What is the InChIKey of (1R,2R,6S)-2,4,6-trimethyl-7-azabicyclo[4.2.0]oct-3-en-8-one?
The InChIKey is GLKFDURQETVZTJ-WEDXCCLWSA-N. The full InChI is InChI=1S/C10H15NO/c1-6-4-7(2)8-9(12)11-10(8,3)5-6/h4,7-8H,5H2,1-3H3,(H,11,12)/t7-,8+,10+/m1/s1.
What are the key properties of (1R,2R,6S)-2,4,6-trimethyl-7-azabicyclo[4.2.0]oct-3-en-8-one?
(1R,2R,6S)-2,4,6-trimethyl-7-azabicyclo[4.2.0]oct-3-en-8-one has a molecular weight of 165.24 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S)-2,4,6-trimethyl-7-azabicyclo[4.2.0]oct-3-en-8-one is sourced from PubChem (CID 94034733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).