[(1S,3S,5R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate

C17H21NO4 — CID 175665177

IUPAC[(1S,3S,5R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESCC(=O)OC1C[C@@H]2C[C@H](OC(=O)c3ccccc3)C[C@H]1N2C
InChIInChI=1S/C17H21NO4/c1-11(19)21-16-9-13-8-14(10-15(16)18(13)2)22-17(20)12-6-4-3-5-7-12/h3-7,13-16H,8-10H2,1-2H3/t13-,14-,15+,16?/m0/s1
InChIKeyDLIFIQGFJYIOIZ-LSVZVQIISA-N
MW303.36 g/mol
LogP2.01
Rot. Bonds3

About [(1S,3S,5R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate

[(1S,3S,5R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate (PubChem CID 175665177) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is [(1S,3S,5R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate.

Molecular Properties

Compound Name[(1S,3S,5R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
PubChem CID175665177
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name[(1S,3S,5R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESCC(=O)OC1C[C@@H]2C[C@H](OC(=O)c3ccccc3)C[C@H]1N2C
InChIInChI=1S/C17H21NO4/c1-11(19)21-16-9-13-8-14(10-15(16)18(13)2)22-17(20)12-6-4-3-5-7-12/h3-7,13-16H,8-10H2,1-2H3/t13-,14-,15+,16?/m0/s1
InChIKeyDLIFIQGFJYIOIZ-LSVZVQIISA-N
XLogP2.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,3S,5R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate with MolForge

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Related Compounds

Cocaine
CID 446220
(-)-Cocaine hydrochloride
CID 656832
Methyl 3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 2826
Cocaethylene
CID 644006
Tropanserin
CID 68600
8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, benzoate (ester), endo-
CID 637578
methyl (3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
CID 5760
Piperocaine Hydrochloride
CID 10781
Piperocaine
CID 10782
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, ethyl ester, [1R-(exo,exo)]-
CID 2825
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3,5-dimethylbenzoate
CID 2837530
Bernice
CID 6432481

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The IUPAC name of [(1S,3S,5R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate (CID 175665177) is [(1S,3S,5R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate.
What is the SMILES notation for [(1S,3S,5R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The canonical SMILES for [(1S,3S,5R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate is CC(=O)OC1C[C@@H]2C[C@H](OC(=O)c3ccccc3)C[C@H]1N2C.
What is the InChIKey of [(1S,3S,5R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The InChIKey is DLIFIQGFJYIOIZ-LSVZVQIISA-N. The full InChI is InChI=1S/C17H21NO4/c1-11(19)21-16-9-13-8-14(10-15(16)18(13)2)22-17(20)12-6-4-3-5-7-12/h3-7,13-16H,8-10H2,1-2H3/t13-,14-,15+,16?/m0/s1.
What are the key properties of [(1S,3S,5R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
[(1S,3S,5R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate has a molecular weight of 303.36 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate is sourced from PubChem (CID 175665177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).