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

C14H20FNO3S — CID 87314743

IUPAC1-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)[C@@H]1CNCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C14H20FNO3S/c1-10(19-20(2,17)18)14-9-16-8-7-13(14)11-3-5-12(15)6-4-11/h3-6,10,13-14,16H,7-9H2,1-2H3/t10?,13-,14-/m0/s1
InChIKeyWZASUYKCLPIBDX-RYQGGHCKSA-N
MW301.38 g/mol
LogP1.88
Rot. Bonds4

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

1-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]ethyl methanesulfonate (PubChem CID 87314743) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name1-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]ethyl methanesulfonate
PubChem CID87314743
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name1-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)[C@@H]1CNCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C14H20FNO3S/c1-10(19-20(2,17)18)14-9-16-8-7-13(14)11-3-5-12(15)6-4-11/h3-6,10,13-14,16H,7-9H2,1-2H3/t10?,13-,14-/m0/s1
InChIKeyWZASUYKCLPIBDX-RYQGGHCKSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.88
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 1-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 1-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]ethyl methanesulfonate (CID 87314743) is 1-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 1-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 1-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]ethyl methanesulfonate is CC(OS(C)(=O)=O)[C@@H]1CNCC[C@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]ethyl methanesulfonate?
The InChIKey is WZASUYKCLPIBDX-RYQGGHCKSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-10(19-20(2,17)18)14-9-16-8-7-13(14)11-3-5-12(15)6-4-11/h3-6,10,13-14,16H,7-9H2,1-2H3/t10?,13-,14-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]ethyl methanesulfonate?
1-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]ethyl methanesulfonate has a molecular weight of 301.38 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 87314743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).