(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride

C17H24ClNO3 — CID 5351566

IUPAC(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride
SMILESC[NH+]1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.[Cl-]
InChIInChI=1S/C17H23NO3.ClH/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;/h2-6,13-16,19H,7-11H2,1H3;1H
InChIKeyOJIPQOWZZMSBGY-UHFFFAOYSA-N
MW325.84 g/mol
LogP-2.48
Rot. Bonds4

About (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride

(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride (PubChem CID 5351566) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride.

Molecular Properties

Compound Name(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride
PubChem CID5351566
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride
SMILESC[NH+]1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.[Cl-]
InChIInChI=1S/C17H23NO3.ClH/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;/h2-6,13-16,19H,7-11H2,1H3;1H
InChIKeyOJIPQOWZZMSBGY-UHFFFAOYSA-N
XLogP-2.48
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 5-2.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate
CID 4979373
[(1R,2S,4R,5S)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 1273221
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride
CID 44655424
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6931560
[(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
[(2R,5S)-10-methyl-10-azatricyclo[4.3.1.02,5]decan-8-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 163553405
8-azabicyclo[3.2.1]octan-3-yl (2R)-3-hydroxy-2-phenylpropanoate
CID 59838152
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 10733247
[(1S,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 98119008
[(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 (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride?
The IUPAC name of (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride (CID 5351566) is (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride.
What is the SMILES notation for (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride?
The canonical SMILES for (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride is C[NH+]1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.[Cl-].
What is the InChIKey of (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride?
The InChIKey is OJIPQOWZZMSBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3.ClH/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;/h2-6,13-16,19H,7-11H2,1H3;1H.
What are the key properties of (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride?
(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride has a molecular weight of 325.84 g/mol, XLogP of -2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride is sourced from PubChem (CID 5351566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).