pyridin-1-ium-1-ylmethyl (2R)-2-hydroxy-2-phenylpropanoate

C15H16NO3+ — CID 140699123

IUPACpyridin-1-ium-1-ylmethyl (2R)-2-hydroxy-2-phenylpropanoate
SMILESC[C@](O)(C(=O)OC[n+]1ccccc1)c1ccccc1
InChIInChI=1S/C15H16NO3/c1-15(18,13-8-4-2-5-9-13)14(17)19-12-16-10-6-3-7-11-16/h2-11,18H,12H2,1H3/q+1/t15-/m1/s1
InChIKeyZXBZMTHTQJWRNE-OAHLLOKOSA-N
MW258.30 g/mol
LogP1.38
Rot. Bonds4

About pyridin-1-ium-1-ylmethyl (2R)-2-hydroxy-2-phenylpropanoate

pyridin-1-ium-1-ylmethyl (2R)-2-hydroxy-2-phenylpropanoate (PubChem CID 140699123) has the molecular formula C15H16NO3+ and a molecular weight of 258.30 g/mol. Its IUPAC name is pyridin-1-ium-1-ylmethyl (2R)-2-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Namepyridin-1-ium-1-ylmethyl (2R)-2-hydroxy-2-phenylpropanoate
PubChem CID140699123
Molecular FormulaC15H16NO3+
Molecular Weight258.30 g/mol
Exact Mass258.11
IUPAC Namepyridin-1-ium-1-ylmethyl (2R)-2-hydroxy-2-phenylpropanoate
SMILESC[C@](O)(C(=O)OC[n+]1ccccc1)c1ccccc1
InChIInChI=1S/C15H16NO3/c1-15(18,13-8-4-2-5-9-13)14(17)19-12-16-10-6-3-7-11-16/h2-11,18H,12H2,1H3/q+1/t15-/m1/s1
InChIKeyZXBZMTHTQJWRNE-OAHLLOKOSA-N
XLogP1.38
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)methyl 2-hydroxy-2-phenylpropanoate
CID 177256002
(2-oxo-2-propan-2-yloxyethyl) 2-hydroxy-2-phenylpropanoate
CID 54462565
pyridin-1-ium-1-ylmethyl benzoate
CID 12602696
(2R)-2-hydroxy-2-phenylpropanoic acid
CID 736858
(2S)-2-hydroxy-2-phenylpropanoate
CID 6932633
2-hydroxy-2-methylpropanoic acid;2-hydroxy-2-phenylpropanoic acid
CID 70572731
(2S)-2-hydroxy-4,4-dimethyl-2-phenylpentan-3-one
CID 13275946
cyclohexane;4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenylpropanoate;ethane
CID 142945990
3-hydroxy-1,1,3-triphenylbutan-2-one
CID 102141893
2-hydroxy-2-phenylhexan-3-one
CID 3696245
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
2-hydroxy-N,N-dimethyl-2-phenylpropanamide
CID 121216825

Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium-1-ylmethyl (2R)-2-hydroxy-2-phenylpropanoate?
The IUPAC name of pyridin-1-ium-1-ylmethyl (2R)-2-hydroxy-2-phenylpropanoate (CID 140699123) is pyridin-1-ium-1-ylmethyl (2R)-2-hydroxy-2-phenylpropanoate.
What is the SMILES notation for pyridin-1-ium-1-ylmethyl (2R)-2-hydroxy-2-phenylpropanoate?
The canonical SMILES for pyridin-1-ium-1-ylmethyl (2R)-2-hydroxy-2-phenylpropanoate is C[C@](O)(C(=O)OC[n+]1ccccc1)c1ccccc1.
What is the InChIKey of pyridin-1-ium-1-ylmethyl (2R)-2-hydroxy-2-phenylpropanoate?
The InChIKey is ZXBZMTHTQJWRNE-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H16NO3/c1-15(18,13-8-4-2-5-9-13)14(17)19-12-16-10-6-3-7-11-16/h2-11,18H,12H2,1H3/q+1/t15-/m1/s1.
What are the key properties of pyridin-1-ium-1-ylmethyl (2R)-2-hydroxy-2-phenylpropanoate?
pyridin-1-ium-1-ylmethyl (2R)-2-hydroxy-2-phenylpropanoate has a molecular weight of 258.30 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium-1-ylmethyl (2R)-2-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 140699123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).