[2-(3-fluorophenyl)-2-(2-methylphenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate

C20H24FNO3S — CID 134281995

IUPAC[2-(3-fluorophenyl)-2-(2-methylphenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate
SMILESCc1ccccc1C(c1cccc(F)c1)C(OS(C)(=O)=O)[C@H]1CCCN1
InChIInChI=1S/C20H24FNO3S/c1-14-7-3-4-10-17(14)19(15-8-5-9-16(21)13-15)20(25-26(2,23)24)18-11-6-12-22-18/h3-5,7-10,13,18-20,22H,6,11-12H2,1-2H3/t18-,19?,20?/m1/s1
InChIKeyWGUDIZPVISLSTK-XEVCZEQESA-N
MW377.48 g/mol
LogP3.36
Rot. Bonds6

About [2-(3-fluorophenyl)-2-(2-methylphenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate

[2-(3-fluorophenyl)-2-(2-methylphenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate (PubChem CID 134281995) has the molecular formula C20H24FNO3S and a molecular weight of 377.48 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-2-(2-methylphenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-2-(2-methylphenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate
PubChem CID134281995
Molecular FormulaC20H24FNO3S
Molecular Weight377.48 g/mol
Exact Mass377.15
IUPAC Name[2-(3-fluorophenyl)-2-(2-methylphenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate
SMILESCc1ccccc1C(c1cccc(F)c1)C(OS(C)(=O)=O)[C@H]1CCCN1
InChIInChI=1S/C20H24FNO3S/c1-14-7-3-4-10-17(14)19(15-8-5-9-16(21)13-15)20(25-26(2,23)24)18-11-6-12-22-18/h3-5,7-10,13,18-20,22H,6,11-12H2,1-2H3/t18-,19?,20?/m1/s1
InChIKeyWGUDIZPVISLSTK-XEVCZEQESA-N
XLogP3.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-2-(2-methylphenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate?
The IUPAC name of [2-(3-fluorophenyl)-2-(2-methylphenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate (CID 134281995) is [2-(3-fluorophenyl)-2-(2-methylphenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate.
What is the SMILES notation for [2-(3-fluorophenyl)-2-(2-methylphenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate?
The canonical SMILES for [2-(3-fluorophenyl)-2-(2-methylphenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate is Cc1ccccc1C(c1cccc(F)c1)C(OS(C)(=O)=O)[C@H]1CCCN1.
What is the InChIKey of [2-(3-fluorophenyl)-2-(2-methylphenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate?
The InChIKey is WGUDIZPVISLSTK-XEVCZEQESA-N. The full InChI is InChI=1S/C20H24FNO3S/c1-14-7-3-4-10-17(14)19(15-8-5-9-16(21)13-15)20(25-26(2,23)24)18-11-6-12-22-18/h3-5,7-10,13,18-20,22H,6,11-12H2,1-2H3/t18-,19?,20?/m1/s1.
What are the key properties of [2-(3-fluorophenyl)-2-(2-methylphenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate?
[2-(3-fluorophenyl)-2-(2-methylphenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate has a molecular weight of 377.48 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-2-(2-methylphenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate is sourced from PubChem (CID 134281995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).