4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid

C9H16NO4+ — CID 546958

IUPAC4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid
SMILESCC(=O)OC1CC(C(=O)O)[N+](C)(C)C1
InChIInChI=1S/C9H15NO4/c1-6(11)14-7-4-8(9(12)13)10(2,3)5-7/h7-8H,4-5H2,1-3H3/p+1
InChIKeyYIIAUPFHPLUHQN-UHFFFAOYSA-O
MW202.23 g/mol
LogP-0.15
Rot. Bonds2

About 4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid

4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid (PubChem CID 546958) has the molecular formula C9H16NO4+ and a molecular weight of 202.23 g/mol. Its IUPAC name is 4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid
PubChem CID546958
Molecular FormulaC9H16NO4+
Molecular Weight202.23 g/mol
Exact Mass202.11
IUPAC Name4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid
SMILESCC(=O)OC1CC(C(=O)O)[N+](C)(C)C1
InChIInChI=1S/C9H15NO4/c1-6(11)14-7-4-8(9(12)13)10(2,3)5-7/h7-8H,4-5H2,1-3H3/p+1
InChIKeyYIIAUPFHPLUHQN-UHFFFAOYSA-O
XLogP-0.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
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-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of 4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid (CID 546958) is 4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for 4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for 4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid is CC(=O)OC1CC(C(=O)O)[N+](C)(C)C1.
What is the InChIKey of 4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is YIIAUPFHPLUHQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15NO4/c1-6(11)14-7-4-8(9(12)13)10(2,3)5-7/h7-8H,4-5H2,1-3H3/p+1.
What are the key properties of 4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid?
4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 202.23 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 546958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).