3-benzyl-3-hydroxy-4-(trimethylazaniumyl)butanoate

C14H21NO3 — CID 150960596

IUPAC3-benzyl-3-hydroxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(O)(CC(=O)[O-])Cc1ccccc1
InChIInChI=1S/C14H21NO3/c1-15(2,3)11-14(18,10-13(16)17)9-12-7-5-4-6-8-12/h4-8,18H,9-11H2,1-3H3
InChIKeyLLZWRLFPBQRIGA-UHFFFAOYSA-N
MW251.33 g/mol
LogP-0.19
Rot. Bonds6

About 3-benzyl-3-hydroxy-4-(trimethylazaniumyl)butanoate

3-benzyl-3-hydroxy-4-(trimethylazaniumyl)butanoate (PubChem CID 150960596) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-benzyl-3-hydroxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-benzyl-3-hydroxy-4-(trimethylazaniumyl)butanoate
PubChem CID150960596
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-benzyl-3-hydroxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(O)(CC(=O)[O-])Cc1ccccc1
InChIInChI=1S/C14H21NO3/c1-15(2,3)11-14(18,10-13(16)17)9-12-7-5-4-6-8-12/h4-8,18H,9-11H2,1-3H3
InChIKeyLLZWRLFPBQRIGA-UHFFFAOYSA-N
XLogP-0.19
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 5-0.19
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

benzyl(trimethyl)azanium;propanoate
CID 87903949
3,3-dibromo-4-phenylbutan-2-one
CID 20690158
2-benzyl-2-phenylbutanedioate
CID 78471369
3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate
CID 141284408
azane;3-benzylpentan-3-ol
CID 173295411
4-hydroxy-4-methyl-5-phenylpentan-2-one
CID 121010182
2-benzyl-2-methylbutanoate
CID 53446573
3-(benzylazaniumyl)-3-methylbutanoate
CID 86306805
benzyltin(3+) triacetate
CID 161126164
3-(carboxylatomethyl)-3-hydroxypentanedioate
CID 3381253
calcium 2-benzyl-2-ethylpropanedioate
CID 153423943
dipotassium;2-benzyl-2-tert-butylpropanedioate
CID 139412006

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-hydroxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-benzyl-3-hydroxy-4-(trimethylazaniumyl)butanoate (CID 150960596) is 3-benzyl-3-hydroxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-benzyl-3-hydroxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-benzyl-3-hydroxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(O)(CC(=O)[O-])Cc1ccccc1.
What is the InChIKey of 3-benzyl-3-hydroxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is LLZWRLFPBQRIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-15(2,3)11-14(18,10-13(16)17)9-12-7-5-4-6-8-12/h4-8,18H,9-11H2,1-3H3.
What are the key properties of 3-benzyl-3-hydroxy-4-(trimethylazaniumyl)butanoate?
3-benzyl-3-hydroxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 251.33 g/mol, XLogP of -0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-hydroxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 150960596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).