tert-butyl 3-(3-methylpyridin-1-ium-2-yl)benzoate hydroxide

C17H21NO3 — CID 155885402

IUPACtert-butyl 3-(3-methylpyridin-1-ium-2-yl)benzoate hydroxide
SMILESCc1ccc[nH+]c1-c1cccc(C(=O)OC(C)(C)C)c1.[OH-]
InChIInChI=1S/C17H19NO2.H2O/c1-12-7-6-10-18-15(12)13-8-5-9-14(11-13)16(19)20-17(2,3)4;/h5-11H,1-4H3;1H2
InChIKeyXCUIBTMCQYIOHJ-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.25
Rot. Bonds2

About tert-butyl 3-(3-methylpyridin-1-ium-2-yl)benzoate hydroxide

tert-butyl 3-(3-methylpyridin-1-ium-2-yl)benzoate hydroxide (PubChem CID 155885402) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl 3-(3-methylpyridin-1-ium-2-yl)benzoate hydroxide.

Molecular Properties

Compound Nametert-butyl 3-(3-methylpyridin-1-ium-2-yl)benzoate hydroxide
PubChem CID155885402
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nametert-butyl 3-(3-methylpyridin-1-ium-2-yl)benzoate hydroxide
SMILESCc1ccc[nH+]c1-c1cccc(C(=O)OC(C)(C)C)c1.[OH-]
InChIInChI=1S/C17H19NO2.H2O/c1-12-7-6-10-18-15(12)13-8-5-9-14(11-13)16(19)20-17(2,3)4;/h5-11H,1-4H3;1H2
InChIKeyXCUIBTMCQYIOHJ-UHFFFAOYSA-N
XLogP3.25
TPSA70.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 3-tert-butylbenzoate;carbon dioxide
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tert-butyl 3-(3-formyl-4-phenylphenyl)benzoate
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CID 162139404
CID 162139404
tert-butyl 3-(3-phenyl-4-pyridinyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methylpyridin-1-ium-2-yl)benzoate hydroxide?
The IUPAC name of tert-butyl 3-(3-methylpyridin-1-ium-2-yl)benzoate hydroxide (CID 155885402) is tert-butyl 3-(3-methylpyridin-1-ium-2-yl)benzoate hydroxide.
What is the SMILES notation for tert-butyl 3-(3-methylpyridin-1-ium-2-yl)benzoate hydroxide?
The canonical SMILES for tert-butyl 3-(3-methylpyridin-1-ium-2-yl)benzoate hydroxide is Cc1ccc[nH+]c1-c1cccc(C(=O)OC(C)(C)C)c1.[OH-].
What is the InChIKey of tert-butyl 3-(3-methylpyridin-1-ium-2-yl)benzoate hydroxide?
The InChIKey is XCUIBTMCQYIOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2.H2O/c1-12-7-6-10-18-15(12)13-8-5-9-14(11-13)16(19)20-17(2,3)4;/h5-11H,1-4H3;1H2.
What are the key properties of tert-butyl 3-(3-methylpyridin-1-ium-2-yl)benzoate hydroxide?
tert-butyl 3-(3-methylpyridin-1-ium-2-yl)benzoate hydroxide has a molecular weight of 287.36 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methylpyridin-1-ium-2-yl)benzoate hydroxide is sourced from PubChem (CID 155885402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).