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

C11H17F3NO6+ — CID 19958347

IUPAC4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)OC1CC(C(=O)O)[N+](C)(C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H15NO4.C2HF3O2/c1-6(11)14-7-4-8(9(12)13)10(2,3)5-7;3-2(4,5)1(6)7/h7-8H,4-5H2,1-3H3;(H,6,7)/p+1
InChIKeyVBUBBHLGDJFMSM-UHFFFAOYSA-O
MW316.25 g/mol
LogP0.48
Rot. Bonds2

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

4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 19958347) has the molecular formula C11H17F3NO6+ and a molecular weight of 316.25 g/mol. Its IUPAC name is 4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID19958347
Molecular FormulaC11H17F3NO6+
Molecular Weight316.25 g/mol
Exact Mass316.10
IUPAC Name4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)OC1CC(C(=O)O)[N+](C)(C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H15NO4.C2HF3O2/c1-6(11)14-7-4-8(9(12)13)10(2,3)5-7;3-2(4,5)1(6)7/h7-8H,4-5H2,1-3H3;(H,6,7)/p+1
InChIKeyVBUBBHLGDJFMSM-UHFFFAOYSA-O
XLogP0.48
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 19958347) is 4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;2,2,2-trifluoroacetic acid is CC(=O)OC1CC(C(=O)O)[N+](C)(C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VBUBBHLGDJFMSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15NO4.C2HF3O2/c1-6(11)14-7-4-8(9(12)13)10(2,3)5-7;3-2(4,5)1(6)7/h7-8H,4-5H2,1-3H3;(H,6,7)/p+1.
What are the key properties of 4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;2,2,2-trifluoroacetic acid?
4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 316.25 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 19958347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).