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

C17H24NO3+ — CID 91820147

IUPAC[(1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenylpropanoate
SMILESC[NH+]1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](O)Cc1ccccc1)C2
InChIInChI=1S/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15?,16-/m1/s1
InChIKeyFNRXUEYLFZLOEZ-VFSICIBPSA-O
MW290.38 g/mol
LogP0.34
Rot. Bonds4

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

[(1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenylpropanoate (PubChem CID 91820147) has the molecular formula C17H24NO3+ and a molecular weight of 290.38 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Name[(1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenylpropanoate
PubChem CID91820147
Molecular FormulaC17H24NO3+
Molecular Weight290.38 g/mol
Exact Mass290.18
IUPAC Name[(1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenylpropanoate
SMILESC[NH+]1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](O)Cc1ccccc1)C2
InChIInChI=1S/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15?,16-/m1/s1
InChIKeyFNRXUEYLFZLOEZ-VFSICIBPSA-O
XLogP0.34
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenylpropanoate?
The IUPAC name of [(1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenylpropanoate (CID 91820147) is [(1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for [(1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for [(1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenylpropanoate is C[NH+]1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](O)Cc1ccccc1)C2.
What is the InChIKey of [(1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenylpropanoate?
The InChIKey is FNRXUEYLFZLOEZ-VFSICIBPSA-O. The full InChI is InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15?,16-/m1/s1.
What are the key properties of [(1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenylpropanoate?
[(1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenylpropanoate has a molecular weight of 290.38 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 91820147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).