[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate

C22H25NO2 — CID 53245679

IUPAC[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESO=C(OC1C[C@H]2CC[C@@H](C1)N2CCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO2/c24-22(18-9-5-2-6-10-18)25-21-15-19-11-12-20(16-21)23(19)14-13-17-7-3-1-4-8-17/h1-10,19-21H,11-16H2/t19-,20+,21?
InChIKeyZVQCTZVWEBSXKK-WCRBZPEASA-N
MW335.45 g/mol
LogP4.08
Rot. Bonds5

About [(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate

[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate (PubChem CID 53245679) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is [(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate.

Molecular Properties

Compound Name[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate
PubChem CID53245679
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESO=C(OC1C[C@H]2CC[C@@H](C1)N2CCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO2/c24-22(18-9-5-2-6-10-18)25-21-15-19-11-12-20(16-21)23(19)14-13-17-7-3-1-4-8-17/h1-10,19-21H,11-16H2/t19-,20+,21?
InChIKeyZVQCTZVWEBSXKK-WCRBZPEASA-N
XLogP4.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.08
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
Fenbutrazate
CID 20395
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
Piperocaine Hydrochloride
CID 10781
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, ethyl ester, [1R-(exo,exo)]-
CID 2825

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The IUPAC name of [(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate (CID 53245679) is [(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate.
What is the SMILES notation for [(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The canonical SMILES for [(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate is O=C(OC1C[C@H]2CC[C@@H](C1)N2CCc1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The InChIKey is ZVQCTZVWEBSXKK-WCRBZPEASA-N. The full InChI is InChI=1S/C22H25NO2/c24-22(18-9-5-2-6-10-18)25-21-15-19-11-12-20(16-21)23(19)14-13-17-7-3-1-4-8-17/h1-10,19-21H,11-16H2/t19-,20+,21?.
What are the key properties of [(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
[(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate has a molecular weight of 335.45 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate is sourced from PubChem (CID 53245679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).