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

C20H24FNO3S — CID 11314912

IUPAC[(3S,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-/m0/s1
InChIKeyADWQMOLEYNRWBF-ICSRJNTNSA-N
MW377.48 g/mol
LogP3.41
Rot. Bonds6

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

[(3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate (PubChem CID 11314912) has the molecular formula C20H24FNO3S and a molecular weight of 377.48 g/mol. Its IUPAC name is [(3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate
PubChem CID11314912
Molecular FormulaC20H24FNO3S
Molecular Weight377.48 g/mol
Exact Mass377.15
IUPAC Name[(3S,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-/m0/s1
InChIKeyADWQMOLEYNRWBF-ICSRJNTNSA-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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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate?
The IUPAC name of [(3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate (CID 11314912) is [(3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate?
The canonical SMILES for [(3S,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 [(3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate?
The InChIKey is ADWQMOLEYNRWBF-ICSRJNTNSA-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-/m0/s1.
What are the key properties of [(3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate?
[(3S,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 [(3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 11314912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).