[1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl] trifluoromethanesulfonate

C15H16F3NO4S — CID 87433577

IUPAC[1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCN(CCc2ccc3occc3c2)C1)C(F)(F)F
InChIInChI=1S/C15H16F3NO4S/c16-15(17,18)24(20,21)23-13-4-7-19(10-13)6-3-11-1-2-14-12(9-11)5-8-22-14/h1-2,5,8-9,13H,3-4,6-7,10H2
InChIKeyDOMOOMJHWDRBNU-UHFFFAOYSA-N
MW363.36 g/mol
LogP2.92
Rot. Bonds5

About [1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl] trifluoromethanesulfonate

[1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl] trifluoromethanesulfonate (PubChem CID 87433577) has the molecular formula C15H16F3NO4S and a molecular weight of 363.36 g/mol. Its IUPAC name is [1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl] trifluoromethanesulfonate
PubChem CID87433577
Molecular FormulaC15H16F3NO4S
Molecular Weight363.36 g/mol
Exact Mass363.08
IUPAC Name[1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCN(CCc2ccc3occc3c2)C1)C(F)(F)F
InChIInChI=1S/C15H16F3NO4S/c16-15(17,18)24(20,21)23-13-4-7-19(10-13)6-3-11-1-2-14-12(9-11)5-8-22-14/h1-2,5,8-9,13H,3-4,6-7,10H2
InChIKeyDOMOOMJHWDRBNU-UHFFFAOYSA-N
XLogP2.92
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl] trifluoromethanesulfonate (CID 87433577) is [1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl] trifluoromethanesulfonate is O=S(=O)(OC1CCN(CCc2ccc3occc3c2)C1)C(F)(F)F.
What is the InChIKey of [1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl] trifluoromethanesulfonate?
The InChIKey is DOMOOMJHWDRBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4S/c16-15(17,18)24(20,21)23-13-4-7-19(10-13)6-3-11-1-2-14-12(9-11)5-8-22-14/h1-2,5,8-9,13H,3-4,6-7,10H2.
What are the key properties of [1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl] trifluoromethanesulfonate?
[1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl] trifluoromethanesulfonate has a molecular weight of 363.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87433577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).