[(1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl] acetate;hydrobromide

C16H22BrNO2 — CID 3047966

IUPAC[(1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl] acetate;hydrobromide
SMILESBr.CC(=O)O[C@@H]1[C@@H]2Cc3ccccc3[C@]1(C)CCN2C
InChIInChI=1S/C16H21NO2.BrH/c1-11(18)19-15-14-10-12-6-4-5-7-13(12)16(15,2)8-9-17(14)3;/h4-7,14-15H,8-10H2,1-3H3;1H/t14-,15+,16-;/m0./s1
InChIKeyLVOULNFXGBZFAE-CLUYDPBTSA-N
MW340.26 g/mol
LogP2.71
Rot. Bonds1

About [(1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl] acetate;hydrobromide

[(1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl] acetate;hydrobromide (PubChem CID 3047966) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is [(1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl] acetate;hydrobromide.

Molecular Properties

Compound Name[(1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl] acetate;hydrobromide
PubChem CID3047966
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name[(1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl] acetate;hydrobromide
SMILESBr.CC(=O)O[C@@H]1[C@@H]2Cc3ccccc3[C@]1(C)CCN2C
InChIInChI=1S/C16H21NO2.BrH/c1-11(18)19-15-14-10-12-6-4-5-7-13(12)16(15,2)8-9-17(14)3;/h4-7,14-15H,8-10H2,1-3H3;1H/t14-,15+,16-;/m0./s1
InChIKeyLVOULNFXGBZFAE-CLUYDPBTSA-N
XLogP2.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl] acetate;hydrobromide?
The IUPAC name of [(1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl] acetate;hydrobromide (CID 3047966) is [(1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl] acetate;hydrobromide.
What is the SMILES notation for [(1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl] acetate;hydrobromide?
The canonical SMILES for [(1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl] acetate;hydrobromide is Br.CC(=O)O[C@@H]1[C@@H]2Cc3ccccc3[C@]1(C)CCN2C.
What is the InChIKey of [(1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl] acetate;hydrobromide?
The InChIKey is LVOULNFXGBZFAE-CLUYDPBTSA-N. The full InChI is InChI=1S/C16H21NO2.BrH/c1-11(18)19-15-14-10-12-6-4-5-7-13(12)16(15,2)8-9-17(14)3;/h4-7,14-15H,8-10H2,1-3H3;1H/t14-,15+,16-;/m0./s1.
What are the key properties of [(1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl] acetate;hydrobromide?
[(1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl] acetate;hydrobromide has a molecular weight of 340.26 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S,13S)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl] acetate;hydrobromide is sourced from PubChem (CID 3047966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).