[(1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl] acetate;hydrochloride

C16H22ClNO2 — CID 71301089

IUPAC[(1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl] acetate;hydrochloride
SMILESCC(=O)OC1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C.Cl
InChIInChI=1S/C16H21NO2.ClH/c1-12(18)19-16(13-6-4-3-5-7-13)10-14-8-9-15(11-16)17(14)2;/h3-7,14-15H,8-11H2,1-2H3;1H/t14-,15+,16?;
InChIKeyLNFMRGGIRUVLQE-JXMYBXCISA-N
MW295.81 g/mol
LogP3.12
Rot. Bonds2

About [(1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl] acetate;hydrochloride

[(1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl] acetate;hydrochloride (PubChem CID 71301089) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl] acetate;hydrochloride
PubChem CID71301089
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name[(1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl] acetate;hydrochloride
SMILESCC(=O)OC1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C.Cl
InChIInChI=1S/C16H21NO2.ClH/c1-12(18)19-16(13-6-4-3-5-7-13)10-14-8-9-15(11-16)17(14)2;/h3-7,14-15H,8-11H2,1-2H3;1H/t14-,15+,16?;
InChIKeyLNFMRGGIRUVLQE-JXMYBXCISA-N
XLogP3.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl] acetate;hydrochloride?
The IUPAC name of [(1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl] acetate;hydrochloride (CID 71301089) is [(1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl] acetate;hydrochloride.
What is the SMILES notation for [(1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl] acetate;hydrochloride?
The canonical SMILES for [(1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl] acetate;hydrochloride is CC(=O)OC1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C.Cl.
What is the InChIKey of [(1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl] acetate;hydrochloride?
The InChIKey is LNFMRGGIRUVLQE-JXMYBXCISA-N. The full InChI is InChI=1S/C16H21NO2.ClH/c1-12(18)19-16(13-6-4-3-5-7-13)10-14-8-9-15(11-16)17(14)2;/h3-7,14-15H,8-11H2,1-2H3;1H/t14-,15+,16?;.
What are the key properties of [(1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl] acetate;hydrochloride?
[(1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl] acetate;hydrochloride has a molecular weight of 295.81 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl] acetate;hydrochloride is sourced from PubChem (CID 71301089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).