[(1R,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-3-hydroxy-2-phenylpropanoate

C17H23NO3 — CID 124808796

IUPAC[(1R,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-3-hydroxy-2-phenylpropanoate
SMILESCN1[C@H]2CC[C@H](OC(=O)[C@@H](CO)c3ccccc3)[C@H]1CC2
InChIInChI=1S/C17H23NO3/c1-18-13-7-9-15(18)16(10-8-13)21-17(20)14(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16+/m1/s1
InChIKeyKCYLIVDEHPIEAU-QXSJWSMHSA-N
MW289.37 g/mol
LogP1.93
Rot. Bonds4

About [(1R,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-3-hydroxy-2-phenylpropanoate

[(1R,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-3-hydroxy-2-phenylpropanoate (PubChem CID 124808796) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is [(1R,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-3-hydroxy-2-phenylpropanoate
PubChem CID124808796
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name[(1R,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-3-hydroxy-2-phenylpropanoate
SMILESCN1[C@H]2CC[C@H](OC(=O)[C@@H](CO)c3ccccc3)[C@H]1CC2
InChIInChI=1S/C17H23NO3/c1-18-13-7-9-15(18)16(10-8-13)21-17(20)14(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16+/m1/s1
InChIKeyKCYLIVDEHPIEAU-QXSJWSMHSA-N
XLogP1.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,3R,6R)-9-methyl-9-azabicyclo[4.2.1]nonan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 98052117
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 70234124
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6334600
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6931560
(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl) (2S)-3-methylsulfonyl-2-phenylpropanoate
CID 57362215
[(1S,3R,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 98145194
[(1R,3R,5S,6R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 71761052
[(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 1403492
[(2R,5S)-10-methyl-10-azatricyclo[4.3.1.02,5]decan-8-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 163553405
[(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate;hydrochloride
CID 51051790
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfurous acid
CID 67047641
bis([(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate);sulfuric acid
CID 131632429

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-3-hydroxy-2-phenylpropanoate?
The IUPAC name of [(1R,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-3-hydroxy-2-phenylpropanoate (CID 124808796) is [(1R,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-3-hydroxy-2-phenylpropanoate?
The canonical SMILES for [(1R,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-3-hydroxy-2-phenylpropanoate is CN1[C@H]2CC[C@H](OC(=O)[C@@H](CO)c3ccccc3)[C@H]1CC2.
What is the InChIKey of [(1R,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-3-hydroxy-2-phenylpropanoate?
The InChIKey is KCYLIVDEHPIEAU-QXSJWSMHSA-N. The full InChI is InChI=1S/C17H23NO3/c1-18-13-7-9-15(18)16(10-8-13)21-17(20)14(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16+/m1/s1.
What are the key properties of [(1R,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-3-hydroxy-2-phenylpropanoate?
[(1R,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-3-hydroxy-2-phenylpropanoate has a molecular weight of 289.37 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 124808796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).