[(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate

C18H19F2NO3S — CID 125492485

IUPAC[(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CN(Cc3ccccc3)CC2(F)F)cc1
InChIInChI=1S/C18H19F2NO3S/c1-14-7-9-16(10-8-14)25(22,23)24-17-12-21(13-18(17,19)20)11-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3/t17-/m1/s1
InChIKeyHSLBAAAWBGBHTM-QGZVFWFLSA-N
MW367.42 g/mol
LogP3.22
Rot. Bonds5

About [(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate

[(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate (PubChem CID 125492485) has the molecular formula C18H19F2NO3S and a molecular weight of 367.42 g/mol. Its IUPAC name is [(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate
PubChem CID125492485
Molecular FormulaC18H19F2NO3S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Name[(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CN(Cc3ccccc3)CC2(F)F)cc1
InChIInChI=1S/C18H19F2NO3S/c1-14-7-9-16(10-8-14)25(22,23)24-17-12-21(13-18(17,19)20)11-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3/t17-/m1/s1
InChIKeyHSLBAAAWBGBHTM-QGZVFWFLSA-N
XLogP3.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 98044880
1-benzyl-3,3-difluoro-4-(4-methylphenyl)pyrrolidine
CID 122380731
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347
N-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide
CID 11324550
N-[(1-benzylpyrrolidin-3-yl)methyl]-N-(2-fluoroethyl)-4-methylbenzenesulfonamide
CID 14307755
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
3-[[1-benzyl-4-(hydroxymethyl)-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 174766008
[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10383848
[1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate
CID 58282566
(3aS,6aR)-2-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679980
[(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
CID 101274538
[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 88902214

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate (CID 125492485) is [(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CN(Cc3ccccc3)CC2(F)F)cc1.
What is the InChIKey of [(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate?
The InChIKey is HSLBAAAWBGBHTM-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19F2NO3S/c1-14-7-9-16(10-8-14)25(22,23)24-17-12-21(13-18(17,19)20)11-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3/t17-/m1/s1.
What are the key properties of [(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate?
[(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate has a molecular weight of 367.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 125492485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).