4-(1-methylpyrrolidin-3-yl)butylsulfonyl 2,2,2-trifluoroacetate

C11H18F3NO4S — CID 87059946

IUPAC4-(1-methylpyrrolidin-3-yl)butylsulfonyl 2,2,2-trifluoroacetate
SMILESCN1CCC(CCCCS(=O)(=O)OC(=O)C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO4S/c1-15-6-5-9(8-15)4-2-3-7-20(17,18)19-10(16)11(12,13)14/h9H,2-8H2,1H3
InChIKeyKQCZLRDURIJIEU-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.54
Rot. Bonds6

About 4-(1-methylpyrrolidin-3-yl)butylsulfonyl 2,2,2-trifluoroacetate

4-(1-methylpyrrolidin-3-yl)butylsulfonyl 2,2,2-trifluoroacetate (PubChem CID 87059946) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 4-(1-methylpyrrolidin-3-yl)butylsulfonyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-(1-methylpyrrolidin-3-yl)butylsulfonyl 2,2,2-trifluoroacetate
PubChem CID87059946
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Name4-(1-methylpyrrolidin-3-yl)butylsulfonyl 2,2,2-trifluoroacetate
SMILESCN1CCC(CCCCS(=O)(=O)OC(=O)C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO4S/c1-15-6-5-9(8-15)4-2-3-7-20(17,18)19-10(16)11(12,13)14/h9H,2-8H2,1H3
InChIKeyKQCZLRDURIJIEU-UHFFFAOYSA-N
XLogP1.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrrolidin-3-yl)butylsulfonyl 2,2,2-trifluoroacetate?
The IUPAC name of 4-(1-methylpyrrolidin-3-yl)butylsulfonyl 2,2,2-trifluoroacetate (CID 87059946) is 4-(1-methylpyrrolidin-3-yl)butylsulfonyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 4-(1-methylpyrrolidin-3-yl)butylsulfonyl 2,2,2-trifluoroacetate?
The canonical SMILES for 4-(1-methylpyrrolidin-3-yl)butylsulfonyl 2,2,2-trifluoroacetate is CN1CCC(CCCCS(=O)(=O)OC(=O)C(F)(F)F)C1.
What is the InChIKey of 4-(1-methylpyrrolidin-3-yl)butylsulfonyl 2,2,2-trifluoroacetate?
The InChIKey is KQCZLRDURIJIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4S/c1-15-6-5-9(8-15)4-2-3-7-20(17,18)19-10(16)11(12,13)14/h9H,2-8H2,1H3.
What are the key properties of 4-(1-methylpyrrolidin-3-yl)butylsulfonyl 2,2,2-trifluoroacetate?
4-(1-methylpyrrolidin-3-yl)butylsulfonyl 2,2,2-trifluoroacetate has a molecular weight of 317.33 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrolidin-3-yl)butylsulfonyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87059946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).