3-(1,1-dimethylpyrrolidin-1-ium-2-yl)propanoic acid

C9H18NO2+ — CID 101156252

IUPAC3-(1,1-dimethylpyrrolidin-1-ium-2-yl)propanoic acid
SMILESC[N+]1(C)CCCC1CCC(=O)O
InChIInChI=1S/C9H17NO2/c1-10(2)7-3-4-8(10)5-6-9(11)12/h8H,3-7H2,1-2H3/p+1
InChIKeyTYRZDBWYCILPET-UHFFFAOYSA-O
MW172.25 g/mol
LogP1.09
Rot. Bonds3

About 3-(1,1-dimethylpyrrolidin-1-ium-2-yl)propanoic acid

3-(1,1-dimethylpyrrolidin-1-ium-2-yl)propanoic acid (PubChem CID 101156252) has the molecular formula C9H18NO2+ and a molecular weight of 172.25 g/mol. Its IUPAC name is 3-(1,1-dimethylpyrrolidin-1-ium-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,1-dimethylpyrrolidin-1-ium-2-yl)propanoic acid
PubChem CID101156252
Molecular FormulaC9H18NO2+
Molecular Weight172.25 g/mol
Exact Mass172.13
IUPAC Name3-(1,1-dimethylpyrrolidin-1-ium-2-yl)propanoic acid
SMILESC[N+]1(C)CCCC1CCC(=O)O
InChIInChI=1S/C9H17NO2/c1-10(2)7-3-4-8(10)5-6-9(11)12/h8H,3-7H2,1-2H3/p+1
InChIKeyTYRZDBWYCILPET-UHFFFAOYSA-O
XLogP1.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethanol
CID 3031594
3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid
CID 18679127
2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethyl hexadecyl hydrogen phosphate
CID 58922878
(1,1-dimethylpiperidin-1-ium-2-yl)methylphosphonic acid chloride
CID 67848323
3-cyclohexylpropanoic acid;ethane;propane
CID 169257090
calcium;3-cyclopentylpropanoic acid;hydride
CID 173013179
[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 76956725
3-(4,4-dimethylcyclohexyl)propanoic acid
CID 161463484
3-[2-(carboxymethyl)cyclopentyl]propanoic acid
CID 13359518
3-(2-propan-2-ylcyclohexyl)propanoic acid
CID 84733624
butanedioic acid;cyclobutane
CID 157277656
3-(2-octylcyclopentyl)propanoic acid
CID 57357948

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dimethylpyrrolidin-1-ium-2-yl)propanoic acid?
The IUPAC name of 3-(1,1-dimethylpyrrolidin-1-ium-2-yl)propanoic acid (CID 101156252) is 3-(1,1-dimethylpyrrolidin-1-ium-2-yl)propanoic acid.
What is the SMILES notation for 3-(1,1-dimethylpyrrolidin-1-ium-2-yl)propanoic acid?
The canonical SMILES for 3-(1,1-dimethylpyrrolidin-1-ium-2-yl)propanoic acid is C[N+]1(C)CCCC1CCC(=O)O.
What is the InChIKey of 3-(1,1-dimethylpyrrolidin-1-ium-2-yl)propanoic acid?
The InChIKey is TYRZDBWYCILPET-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO2/c1-10(2)7-3-4-8(10)5-6-9(11)12/h8H,3-7H2,1-2H3/p+1.
What are the key properties of 3-(1,1-dimethylpyrrolidin-1-ium-2-yl)propanoic acid?
3-(1,1-dimethylpyrrolidin-1-ium-2-yl)propanoic acid has a molecular weight of 172.25 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dimethylpyrrolidin-1-ium-2-yl)propanoic acid is sourced from PubChem (CID 101156252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).