(1S,4R,13S)-13-methyl-3-(2,2,2-trichloroacetyl)-3-azatricyclo[6.4.1.04,13]tridec-8-en-7-one

C15H18Cl3NO2 — CID 132571992

IUPAC(1S,4R,13S)-13-methyl-3-(2,2,2-trichloroacetyl)-3-azatricyclo[6.4.1.04,13]tridec-8-en-7-one
SMILESC[C@@]12C3=CCCC[C@@H]1CN(C(=O)C(Cl)(Cl)Cl)[C@@H]2CCC3=O
InChIInChI=1S/C15H18Cl3NO2/c1-14-9-4-2-3-5-10(14)11(20)6-7-12(14)19(8-9)13(21)15(16,17)18/h5,9,12H,2-4,6-8H2,1H3/t9-,12-,14+/m1/s1
InChIKeyGLTWSQWSPUYYNR-IUPBHXKESA-N
MW350.67 g/mol
LogP3.66
Rot. Bonds

About (1S,4R,13S)-13-methyl-3-(2,2,2-trichloroacetyl)-3-azatricyclo[6.4.1.04,13]tridec-8-en-7-one

(1S,4R,13S)-13-methyl-3-(2,2,2-trichloroacetyl)-3-azatricyclo[6.4.1.04,13]tridec-8-en-7-one (PubChem CID 132571992) has the molecular formula C15H18Cl3NO2 and a molecular weight of 350.67 g/mol. Its IUPAC name is (1S,4R,13S)-13-methyl-3-(2,2,2-trichloroacetyl)-3-azatricyclo[6.4.1.04,13]tridec-8-en-7-one.

Molecular Properties

Compound Name(1S,4R,13S)-13-methyl-3-(2,2,2-trichloroacetyl)-3-azatricyclo[6.4.1.04,13]tridec-8-en-7-one
PubChem CID132571992
Molecular FormulaC15H18Cl3NO2
Molecular Weight350.67 g/mol
Exact Mass349.04
IUPAC Name(1S,4R,13S)-13-methyl-3-(2,2,2-trichloroacetyl)-3-azatricyclo[6.4.1.04,13]tridec-8-en-7-one
SMILESC[C@@]12C3=CCCC[C@@H]1CN(C(=O)C(Cl)(Cl)Cl)[C@@H]2CCC3=O
InChIInChI=1S/C15H18Cl3NO2/c1-14-9-4-2-3-5-10(14)11(20)6-7-12(14)19(8-9)13(21)15(16,17)18/h5,9,12H,2-4,6-8H2,1H3/t9-,12-,14+/m1/s1
InChIKeyGLTWSQWSPUYYNR-IUPBHXKESA-N
XLogP3.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.67
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,13S)-13-methyl-3-(2,2,2-trichloroacetyl)-3-azatricyclo[6.4.1.04,13]tridec-8-en-7-one?
The IUPAC name of (1S,4R,13S)-13-methyl-3-(2,2,2-trichloroacetyl)-3-azatricyclo[6.4.1.04,13]tridec-8-en-7-one (CID 132571992) is (1S,4R,13S)-13-methyl-3-(2,2,2-trichloroacetyl)-3-azatricyclo[6.4.1.04,13]tridec-8-en-7-one.
What is the SMILES notation for (1S,4R,13S)-13-methyl-3-(2,2,2-trichloroacetyl)-3-azatricyclo[6.4.1.04,13]tridec-8-en-7-one?
The canonical SMILES for (1S,4R,13S)-13-methyl-3-(2,2,2-trichloroacetyl)-3-azatricyclo[6.4.1.04,13]tridec-8-en-7-one is C[C@@]12C3=CCCC[C@@H]1CN(C(=O)C(Cl)(Cl)Cl)[C@@H]2CCC3=O.
What is the InChIKey of (1S,4R,13S)-13-methyl-3-(2,2,2-trichloroacetyl)-3-azatricyclo[6.4.1.04,13]tridec-8-en-7-one?
The InChIKey is GLTWSQWSPUYYNR-IUPBHXKESA-N. The full InChI is InChI=1S/C15H18Cl3NO2/c1-14-9-4-2-3-5-10(14)11(20)6-7-12(14)19(8-9)13(21)15(16,17)18/h5,9,12H,2-4,6-8H2,1H3/t9-,12-,14+/m1/s1.
What are the key properties of (1S,4R,13S)-13-methyl-3-(2,2,2-trichloroacetyl)-3-azatricyclo[6.4.1.04,13]tridec-8-en-7-one?
(1S,4R,13S)-13-methyl-3-(2,2,2-trichloroacetyl)-3-azatricyclo[6.4.1.04,13]tridec-8-en-7-one has a molecular weight of 350.67 g/mol, XLogP of 3.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,13S)-13-methyl-3-(2,2,2-trichloroacetyl)-3-azatricyclo[6.4.1.04,13]tridec-8-en-7-one is sourced from PubChem (CID 132571992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).