3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate

C14H19NO3 — CID 40801723

IUPAC3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate
SMILESO=C([O-])c1cccc(OCCC[NH+]2CCCC2)c1
InChIInChI=1S/C14H19NO3/c16-14(17)12-5-3-6-13(11-12)18-10-4-9-15-7-1-2-8-15/h3,5-6,11H,1-2,4,7-10H2,(H,16,17)
InChIKeyHIEZNOHXHOPBOF-UHFFFAOYSA-N
MW249.31 g/mol
LogP-0.50
Rot. Bonds6

About 3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate

3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate (PubChem CID 40801723) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate.

Molecular Properties

Compound Name3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate
PubChem CID40801723
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate
SMILESO=C([O-])c1cccc(OCCC[NH+]2CCCC2)c1
InChIInChI=1S/C14H19NO3/c16-14(17)12-5-3-6-13(11-12)18-10-4-9-15-7-1-2-8-15/h3,5-6,11H,1-2,4,7-10H2,(H,16,17)
InChIKeyHIEZNOHXHOPBOF-UHFFFAOYSA-N
XLogP-0.50
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-piperidin-1-ium-1-ylethoxy)benzoate
CID 42258988
3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate
CID 42302352
3-[(4-carbamoylpiperidin-1-ium-1-yl)methoxy]benzoate
CID 42205453
3-tetradecoxybenzoate
CID 168826216
1-[3-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
CID 7394871
3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate
CID 42230796
1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium
CID 2232738
3-[3-[bis(2-methoxyethyl)azaniumyl]propoxy]benzoate
CID 42251859
3-[2-(dipropylazaniumyl)ethoxy]benzoate
CID 42339456
3-[2-(3-carbonochloridoylphenoxy)ethoxy]benzoyl chloride
CID 101056667
2-[2-(aziridin-1-ium-1-yl)ethoxy]pyridine-4-carboxylate
CID 28875493
3-[[cyclohexyl(ethyl)azaniumyl]methoxy]benzoate
CID 42229881

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate?
The IUPAC name of 3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate (CID 40801723) is 3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate.
What is the SMILES notation for 3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate?
The canonical SMILES for 3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate is O=C([O-])c1cccc(OCCC[NH+]2CCCC2)c1.
What is the InChIKey of 3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate?
The InChIKey is HIEZNOHXHOPBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c16-14(17)12-5-3-6-13(11-12)18-10-4-9-15-7-1-2-8-15/h3,5-6,11H,1-2,4,7-10H2,(H,16,17).
What are the key properties of 3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate?
3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate has a molecular weight of 249.31 g/mol, XLogP of -0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate is sourced from PubChem (CID 40801723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).