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

C19H22FNO3S — CID 134282127

IUPAC[(1R,2R)-2-(3-fluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]([C@H](c1ccccc1)c1cccc(F)c1)[C@H]1CCCN1
InChIInChI=1S/C19H22FNO3S/c1-25(22,23)24-19(17-11-6-12-21-17)18(14-7-3-2-4-8-14)15-9-5-10-16(20)13-15/h2-5,7-10,13,17-19,21H,6,11-12H2,1H3/t17-,18-,19+/m1/s1
InChIKeyPMOYUUCSVKUETF-QRVBRYPASA-N
MW363.45 g/mol
LogP3.05
Rot. Bonds6

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

[(1R,2R)-2-(3-fluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate (PubChem CID 134282127) has the molecular formula C19H22FNO3S and a molecular weight of 363.45 g/mol. Its IUPAC name is [(1R,2R)-2-(3-fluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2R)-2-(3-fluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate
PubChem CID134282127
Molecular FormulaC19H22FNO3S
Molecular Weight363.45 g/mol
Exact Mass363.13
IUPAC Name[(1R,2R)-2-(3-fluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]([C@H](c1ccccc1)c1cccc(F)c1)[C@H]1CCCN1
InChIInChI=1S/C19H22FNO3S/c1-25(22,23)24-19(17-11-6-12-21-17)18(14-7-3-2-4-8-14)15-9-5-10-16(20)13-15/h2-5,7-10,13,17-19,21H,6,11-12H2,1H3/t17-,18-,19+/m1/s1
InChIKeyPMOYUUCSVKUETF-QRVBRYPASA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.05
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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Related Compounds

[2-(3-fluorophenyl)-2-(2-methylphenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate
CID 134281995
[2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-pyrrolidin-2-ylethyl] methanesulfonate
CID 155434252
[2-(2,3-difluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate;hydrochloride
CID 155434160
[2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate;hydrochloride
CID 155434307
ethane;(3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methanol
CID 142546484
ethane;(3-fluorophenyl)-pyrrolidin-2-ylmethanol;(4-methylphenyl)-pyrrolidin-2-ylmethanol
CID 155698677
benzyl (2R)-2-[(1R,2R)-2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate
CID 155656442
2,2-diphenyl-1-pyrrolidin-2-ylethanol
CID 69294076
2,2-diphenyl-1-[(2R)-pyrrolidin-2-yl]ethanol
CID 118229705
2,2-diphenyl-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 68647594
(2R)-2-[bis(3-phenylphenyl)methyl]pyrrolidine
CID 59628779
(2R)-2-[(1R)-1-phenylethyl]pyrrolidine
CID 95732426

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(3-fluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate?
The IUPAC name of [(1R,2R)-2-(3-fluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate (CID 134282127) is [(1R,2R)-2-(3-fluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate.
What is the SMILES notation for [(1R,2R)-2-(3-fluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate?
The canonical SMILES for [(1R,2R)-2-(3-fluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate is CS(=O)(=O)O[C@H]([C@H](c1ccccc1)c1cccc(F)c1)[C@H]1CCCN1.
What is the InChIKey of [(1R,2R)-2-(3-fluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate?
The InChIKey is PMOYUUCSVKUETF-QRVBRYPASA-N. The full InChI is InChI=1S/C19H22FNO3S/c1-25(22,23)24-19(17-11-6-12-21-17)18(14-7-3-2-4-8-14)15-9-5-10-16(20)13-15/h2-5,7-10,13,17-19,21H,6,11-12H2,1H3/t17-,18-,19+/m1/s1.
What are the key properties of [(1R,2R)-2-(3-fluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate?
[(1R,2R)-2-(3-fluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate has a molecular weight of 363.45 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(3-fluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate is sourced from PubChem (CID 134282127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).