(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate

C17H23NO2 — CID 2837530

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OC2CC3CCC(C2)N3C)c1
InChIInChI=1S/C17H23NO2/c1-11-6-12(2)8-13(7-11)17(19)20-16-9-14-4-5-15(10-16)18(14)3/h6-8,14-16H,4-5,9-10H2,1-3H3
InChIKeyHDDNYFLPWFSBLN-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.09
Rot. Bonds2

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate (PubChem CID 2837530) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate
PubChem CID2837530
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OC2CC3CCC(C2)N3C)c1
InChIInChI=1S/C17H23NO2/c1-11-6-12(2)8-13(7-11)17(19)20-16-9-14-4-5-15(10-16)18(14)3/h6-8,14-16H,4-5,9-10H2,1-3H3
InChIKeyHDDNYFLPWFSBLN-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Cocaine
CID 446220
Benzoylecgonine
CID 448223
(-)-Cocaine hydrochloride
CID 656832
Cocaethylene
CID 644006
Tropanserin
CID 68600
Methyl 3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 2826
8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, benzoate (ester), endo-
CID 637578
(3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid
CID 442997
Piperocaine
CID 10782
Bemesetron (USAN/INN)
CID 671690
(1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
CID 24916772
Bernice
CID 6432481

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate (CID 2837530) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OC2CC3CCC(C2)N3C)c1.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate?
The InChIKey is HDDNYFLPWFSBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-11-6-12(2)8-13(7-11)17(19)20-16-9-14-4-5-15(10-16)18(14)3/h6-8,14-16H,4-5,9-10H2,1-3H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate has a molecular weight of 273.38 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethylbenzoate is sourced from PubChem (CID 2837530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).