[(1R,2R)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate

C19H20F3NO3S — CID 134282086

IUPAC[(1R,2R)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]([C@H](c1ccc(F)cc1)c1cccc(F)c1F)[C@H]1CCCN1
InChIInChI=1S/C19H20F3NO3S/c1-27(24,25)26-19(16-6-3-11-23-16)17(12-7-9-13(20)10-8-12)14-4-2-5-15(21)18(14)22/h2,4-5,7-10,16-17,19,23H,3,6,11H2,1H3/t16-,17-,19+/m1/s1
InChIKeyWOCWURMGNXRIBX-LMMKCTJWSA-N
MW399.43 g/mol
LogP3.33
Rot. Bonds6

About [(1R,2R)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate

[(1R,2R)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate (PubChem CID 134282086) has the molecular formula C19H20F3NO3S and a molecular weight of 399.43 g/mol. Its IUPAC name is [(1R,2R)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2R)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate
PubChem CID134282086
Molecular FormulaC19H20F3NO3S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name[(1R,2R)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]([C@H](c1ccc(F)cc1)c1cccc(F)c1F)[C@H]1CCCN1
InChIInChI=1S/C19H20F3NO3S/c1-27(24,25)26-19(16-6-3-11-23-16)17(12-7-9-13(20)10-8-12)14-4-2-5-15(21)18(14)22/h2,4-5,7-10,16-17,19,23H,3,6,11H2,1H3/t16-,17-,19+/m1/s1
InChIKeyWOCWURMGNXRIBX-LMMKCTJWSA-N
XLogP3.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.33
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 [(1R,2R)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate?
The IUPAC name of [(1R,2R)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate (CID 134282086) is [(1R,2R)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate.
What is the SMILES notation for [(1R,2R)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate?
The canonical SMILES for [(1R,2R)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate is CS(=O)(=O)O[C@H]([C@H](c1ccc(F)cc1)c1cccc(F)c1F)[C@H]1CCCN1.
What is the InChIKey of [(1R,2R)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate?
The InChIKey is WOCWURMGNXRIBX-LMMKCTJWSA-N. The full InChI is InChI=1S/C19H20F3NO3S/c1-27(24,25)26-19(16-6-3-11-23-16)17(12-7-9-13(20)10-8-12)14-4-2-5-15(21)18(14)22/h2,4-5,7-10,16-17,19,23H,3,6,11H2,1H3/t16-,17-,19+/m1/s1.
What are the key properties of [(1R,2R)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate?
[(1R,2R)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate has a molecular weight of 399.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(2,3-difluorophenyl)-2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate is sourced from PubChem (CID 134282086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).