2-hydroxy-3-phenylpropanoate;tetramethylazanium

C13H21NO3 — CID 19018133

IUPAC2-hydroxy-3-phenylpropanoate;tetramethylazanium
SMILESC[N+](C)(C)C.O=C([O-])C(O)Cc1ccccc1
InChIInChI=1S/C9H10O3.C4H12N/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-5(2,3)4/h1-5,8,10H,6H2,(H,11,12);1-4H3/q;+1/p-1
InChIKeyCZQDHOWSBYSHOA-UHFFFAOYSA-M
MW239.31 g/mol
LogP-0.34
Rot. Bonds3

About 2-hydroxy-3-phenylpropanoate;tetramethylazanium

2-hydroxy-3-phenylpropanoate;tetramethylazanium (PubChem CID 19018133) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-hydroxy-3-phenylpropanoate;tetramethylazanium.

Molecular Properties

Compound Name2-hydroxy-3-phenylpropanoate;tetramethylazanium
PubChem CID19018133
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-hydroxy-3-phenylpropanoate;tetramethylazanium
SMILESC[N+](C)(C)C.O=C([O-])C(O)Cc1ccccc1
InChIInChI=1S/C9H10O3.C4H12N/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-5(2,3)4/h1-5,8,10H,6H2,(H,11,12);1-4H3/q;+1/p-1
InChIKeyCZQDHOWSBYSHOA-UHFFFAOYSA-M
XLogP-0.34
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 67010378
sodium;hydride;2-hydroxy-3-phenylpropanoic acid
CID 173185606
disodium;2-benzylpropanedioate
CID 141289309
(2S)-2-hydroxy-3-phenylpropanethioic S-acid
CID 21114760
2-hydroxy-N,N-dimethyl-3-phenylpropanamide
CID 18771503
(2S,3S)-3-azaniumyl-2-hydroxy-4-phenylbutanoate
CID 41097833
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
2-hydroxy-4-methyl-1-phenylpentan-3-one;2-methylpropanoic acid
CID 174968865
(2S)-2-(methylazaniumyl)-3-phenylpropanoate
CID 6951134
(2R)-3-(4-benzylphenyl)-2-hydroxypropanoic acid
CID 150376143
copper bis((2S)-2-amino-3-phenylpropanoate)
CID 12989540
potassium 2-amino-3-phenylpropanoate
CID 23692488

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-phenylpropanoate;tetramethylazanium?
The IUPAC name of 2-hydroxy-3-phenylpropanoate;tetramethylazanium (CID 19018133) is 2-hydroxy-3-phenylpropanoate;tetramethylazanium.
What is the SMILES notation for 2-hydroxy-3-phenylpropanoate;tetramethylazanium?
The canonical SMILES for 2-hydroxy-3-phenylpropanoate;tetramethylazanium is C[N+](C)(C)C.O=C([O-])C(O)Cc1ccccc1.
What is the InChIKey of 2-hydroxy-3-phenylpropanoate;tetramethylazanium?
The InChIKey is CZQDHOWSBYSHOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O3.C4H12N/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-5(2,3)4/h1-5,8,10H,6H2,(H,11,12);1-4H3/q;+1/p-1.
What are the key properties of 2-hydroxy-3-phenylpropanoate;tetramethylazanium?
2-hydroxy-3-phenylpropanoate;tetramethylazanium has a molecular weight of 239.31 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-phenylpropanoate;tetramethylazanium is sourced from PubChem (CID 19018133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).