methyl (1S,5R)-3-(dibromomethylidene)-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate

C13H19Br2NO2 — CID 162778016

IUPACmethyl (1S,5R)-3-(dibromomethylidene)-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOC(=O)N1[C@@]2(C)CCC[C@]1(C)CC(=C(Br)Br)C2
InChIInChI=1S/C13H19Br2NO2/c1-12-5-4-6-13(2,16(12)11(17)18-3)8-9(7-12)10(14)15/h4-8H2,1-3H3/t12-,13+
InChIKeyXHMWKAPITTWBOJ-BETUJISGSA-N
MW381.11 g/mol
LogP4.55
Rot. Bonds

About methyl (1S,5R)-3-(dibromomethylidene)-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate

methyl (1S,5R)-3-(dibromomethylidene)-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 162778016) has the molecular formula C13H19Br2NO2 and a molecular weight of 381.11 g/mol. Its IUPAC name is methyl (1S,5R)-3-(dibromomethylidene)-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-3-(dibromomethylidene)-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID162778016
Molecular FormulaC13H19Br2NO2
Molecular Weight381.11 g/mol
Exact Mass378.98
IUPAC Namemethyl (1S,5R)-3-(dibromomethylidene)-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOC(=O)N1[C@@]2(C)CCC[C@]1(C)CC(=C(Br)Br)C2
InChIInChI=1S/C13H19Br2NO2/c1-12-5-4-6-13(2,16(12)11(17)18-3)8-9(7-12)10(14)15/h4-8H2,1-3H3/t12-,13+
InChIKeyXHMWKAPITTWBOJ-BETUJISGSA-N
XLogP4.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.11
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-3-(dibromomethylidene)-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of methyl (1S,5R)-3-(dibromomethylidene)-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 162778016) is methyl (1S,5R)-3-(dibromomethylidene)-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for methyl (1S,5R)-3-(dibromomethylidene)-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for methyl (1S,5R)-3-(dibromomethylidene)-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate is COC(=O)N1[C@@]2(C)CCC[C@]1(C)CC(=C(Br)Br)C2.
What is the InChIKey of methyl (1S,5R)-3-(dibromomethylidene)-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is XHMWKAPITTWBOJ-BETUJISGSA-N. The full InChI is InChI=1S/C13H19Br2NO2/c1-12-5-4-6-13(2,16(12)11(17)18-3)8-9(7-12)10(14)15/h4-8H2,1-3H3/t12-,13+.
What are the key properties of methyl (1S,5R)-3-(dibromomethylidene)-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
methyl (1S,5R)-3-(dibromomethylidene)-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 381.11 g/mol, XLogP of 4.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-3-(dibromomethylidene)-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 162778016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).