4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid hydroxide

C7H15NO4 — CID 19958331

IUPAC4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid hydroxide
SMILESC[N+]1(C)CC(O)CC1C(=O)O.[OH-]
InChIInChI=1S/C7H13NO3.H2O/c1-8(2)4-5(9)3-6(8)7(10)11;/h5-6,9H,3-4H2,1-2H3;1H2
InChIKeyZOCYFFHNJXOTTD-UHFFFAOYSA-N
MW177.20 g/mol
LogP-0.90
Rot. Bonds1

About 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid hydroxide

4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid hydroxide (PubChem CID 19958331) has the molecular formula C7H15NO4 and a molecular weight of 177.20 g/mol. Its IUPAC name is 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid hydroxide.

Molecular Properties

Compound Name4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid hydroxide
PubChem CID19958331
Molecular FormulaC7H15NO4
Molecular Weight177.20 g/mol
Exact Mass177.10
IUPAC Name4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid hydroxide
SMILESC[N+]1(C)CC(O)CC1C(=O)O.[OH-]
InChIInChI=1S/C7H13NO3.H2O/c1-8(2)4-5(9)3-6(8)7(10)11;/h5-6,9H,3-4H2,1-2H3;1H2
InChIKeyZOCYFFHNJXOTTD-UHFFFAOYSA-N
XLogP-0.90
TPSA87.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid hydroxide?
The IUPAC name of 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid hydroxide (CID 19958331) is 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid hydroxide.
What is the SMILES notation for 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid hydroxide?
The canonical SMILES for 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid hydroxide is C[N+]1(C)CC(O)CC1C(=O)O.[OH-].
What is the InChIKey of 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid hydroxide?
The InChIKey is ZOCYFFHNJXOTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3.H2O/c1-8(2)4-5(9)3-6(8)7(10)11;/h5-6,9H,3-4H2,1-2H3;1H2.
What are the key properties of 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid hydroxide?
4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid hydroxide has a molecular weight of 177.20 g/mol, XLogP of -0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid hydroxide is sourced from PubChem (CID 19958331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).