[(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate

C20H24FNO3S — CID 11188086

IUPAC[(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CN(Cc2ccccc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H24FNO3S/c1-26(23,24)25-15-18-14-22(13-16-5-3-2-4-6-16)12-11-20(18)17-7-9-19(21)10-8-17/h2-10,18,20H,11-15H2,1H3/t18-,20+/m1/s1
InChIKeyADWQMOLEYNRWBF-QUCCMNQESA-N
MW377.48 g/mol
LogP3.41
Rot. Bonds6

About [(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate

[(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate (PubChem CID 11188086) has the molecular formula C20H24FNO3S and a molecular weight of 377.48 g/mol. Its IUPAC name is [(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate
PubChem CID11188086
Molecular FormulaC20H24FNO3S
Molecular Weight377.48 g/mol
Exact Mass377.15
IUPAC Name[(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CN(Cc2ccccc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H24FNO3S/c1-26(23,24)25-15-18-14-22(13-16-5-3-2-4-6-16)12-11-20(18)17-7-9-19(21)10-8-17/h2-10,18,20H,11-15H2,1H3/t18-,20+/m1/s1
InChIKeyADWQMOLEYNRWBF-QUCCMNQESA-N
XLogP3.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.41
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,4R)-1-benzyl-6,6-dideuterio-4-(4-fluorophenyl)piperidin-3-yl]-dideuteriomethyl] methanesulfonate
CID 46780732
[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate
CID 11371944
[(2S,3R)-1-benzyl-3-phenylazetidin-2-yl]methyl methanesulfonate
CID 101250953
1-benzyl-3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 42863539
(3R)-3-(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 99943201
4-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-N-methylbenzenesulfonamide
CID 50982110
1-[(4-fluorophenyl)methyl]-3-phenylpyrrolidine
CID 60603464
(3S,4R)-3-(benzenesulfonylmethyl)-4-(4-fluorophenyl)-1-pentylpiperidine
CID 70364796
(3R,4R)-1-benzyl-4-phenylpiperidin-3-ol
CID 54282589
(3R,4R)-1-benzyl-4-(4-methoxyphenyl)piperidin-3-ol
CID 118207526
benzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate
CID 101251154
[1-benzyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]methanol
CID 18723469

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate?
The IUPAC name of [(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate (CID 11188086) is [(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate?
The canonical SMILES for [(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1CN(Cc2ccccc2)CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of [(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate?
The InChIKey is ADWQMOLEYNRWBF-QUCCMNQESA-N. The full InChI is InChI=1S/C20H24FNO3S/c1-26(23,24)25-15-18-14-22(13-16-5-3-2-4-6-16)12-11-20(18)17-7-9-19(21)10-8-17/h2-10,18,20H,11-15H2,1H3/t18-,20+/m1/s1.
What are the key properties of [(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate?
[(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate has a molecular weight of 377.48 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 11188086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).