1-[(1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride

C16H22ClNO — CID 90680157

IUPAC1-[(1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride
SMILESCC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1ccccc1)N2C.Cl
InChIInChI=1S/C16H21NO.ClH/c1-11(18)14-10-13-8-9-15(17(13)2)16(14)12-6-4-3-5-7-12;/h3-7,13-16H,8-10H2,1-2H3;1H/t13-,14-,15-,16+;/m1./s1
InChIKeyXSWRLYRFYPTIML-UQPFYJHMSA-N
MW279.81 g/mol
LogP3.26
Rot. Bonds2

About 1-[(1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride

1-[(1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride (PubChem CID 90680157) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 1-[(1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride
PubChem CID90680157
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name1-[(1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride
SMILESCC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1ccccc1)N2C.Cl
InChIInChI=1S/C16H21NO.ClH/c1-11(18)14-10-13-8-9-15(17(13)2)16(14)12-6-4-3-5-7-12;/h3-7,13-16H,8-10H2,1-2H3;1H/t13-,14-,15-,16+;/m1./s1
InChIKeyXSWRLYRFYPTIML-UQPFYJHMSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride?
The IUPAC name of 1-[(1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride (CID 90680157) is 1-[(1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[(1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[(1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride is CC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1ccccc1)N2C.Cl.
What is the InChIKey of 1-[(1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride?
The InChIKey is XSWRLYRFYPTIML-UQPFYJHMSA-N. The full InChI is InChI=1S/C16H21NO.ClH/c1-11(18)14-10-13-8-9-15(17(13)2)16(14)12-6-4-3-5-7-12;/h3-7,13-16H,8-10H2,1-2H3;1H/t13-,14-,15-,16+;/m1./s1.
What are the key properties of 1-[(1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride?
1-[(1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride has a molecular weight of 279.81 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride is sourced from PubChem (CID 90680157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).