3-[[tert-butyl(ethyl)azaniumyl]methoxy]benzoate

C14H21NO3 — CID 42338586

IUPAC3-[[tert-butyl(ethyl)azaniumyl]methoxy]benzoate
SMILESCC[NH+](COc1cccc(C(=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C14H21NO3/c1-5-15(14(2,3)4)10-18-12-8-6-7-11(9-12)13(16)17/h6-9H,5,10H2,1-4H3,(H,16,17)
InChIKeyGUISFELYQDVHCY-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.09
Rot. Bonds5

About 3-[[tert-butyl(ethyl)azaniumyl]methoxy]benzoate

3-[[tert-butyl(ethyl)azaniumyl]methoxy]benzoate (PubChem CID 42338586) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[[tert-butyl(ethyl)azaniumyl]methoxy]benzoate.

Molecular Properties

Compound Name3-[[tert-butyl(ethyl)azaniumyl]methoxy]benzoate
PubChem CID42338586
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[[tert-butyl(ethyl)azaniumyl]methoxy]benzoate
SMILESCC[NH+](COc1cccc(C(=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C14H21NO3/c1-5-15(14(2,3)4)10-18-12-8-6-7-11(9-12)13(16)17/h6-9H,5,10H2,1-4H3,(H,16,17)
InChIKeyGUISFELYQDVHCY-UHFFFAOYSA-N
XLogP0.09
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[[cyclohexyl(ethyl)azaniumyl]methoxy]benzoate
CID 42229881
3-tetradecoxybenzoate
CID 168826216
3-[2-(dipropylazaniumyl)ethoxy]benzoate
CID 42339456
3-[3-[bis(2-methoxyethyl)azaniumyl]propoxy]benzoate
CID 42251859
3-propoxybenzamide
CID 22311435
3-(imidazo[1,2-a]pyridin-2-ylmethoxy)benzoate
CID 7063876
3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate
CID 40801723
3-(2-piperidin-1-ium-1-ylethoxy)benzoate
CID 42258988
2-(3-acetylphenoxy)ethyl-diethylazanium
CID 7273681
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371
3-[(4-carbamoylpiperidin-1-ium-1-yl)methoxy]benzoate
CID 42205453
3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate
CID 42302352

Frequently Asked Questions

What is the IUPAC name of 3-[[tert-butyl(ethyl)azaniumyl]methoxy]benzoate?
The IUPAC name of 3-[[tert-butyl(ethyl)azaniumyl]methoxy]benzoate (CID 42338586) is 3-[[tert-butyl(ethyl)azaniumyl]methoxy]benzoate.
What is the SMILES notation for 3-[[tert-butyl(ethyl)azaniumyl]methoxy]benzoate?
The canonical SMILES for 3-[[tert-butyl(ethyl)azaniumyl]methoxy]benzoate is CC[NH+](COc1cccc(C(=O)[O-])c1)C(C)(C)C.
What is the InChIKey of 3-[[tert-butyl(ethyl)azaniumyl]methoxy]benzoate?
The InChIKey is GUISFELYQDVHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-15(14(2,3)4)10-18-12-8-6-7-11(9-12)13(16)17/h6-9H,5,10H2,1-4H3,(H,16,17).
What are the key properties of 3-[[tert-butyl(ethyl)azaniumyl]methoxy]benzoate?
3-[[tert-butyl(ethyl)azaniumyl]methoxy]benzoate has a molecular weight of 251.33 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[tert-butyl(ethyl)azaniumyl]methoxy]benzoate is sourced from PubChem (CID 42338586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).