[(3S,4R)-4-(4-fluorophenyl)-3-methylpiperidin-3-yl]methyl methanesulfonate

C14H20FNO3S — CID 87553549

IUPAC[(3S,4R)-4-(4-fluorophenyl)-3-methylpiperidin-3-yl]methyl methanesulfonate
SMILESC[C@@]1(COS(C)(=O)=O)CNCC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C14H20FNO3S/c1-14(10-19-20(2,17)18)9-16-8-7-13(14)11-3-5-12(15)6-4-11/h3-6,13,16H,7-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyGAPQVFKDHCWJBD-KGLIPLIRSA-N
MW301.38 g/mol
LogP1.89
Rot. Bonds4

About [(3S,4R)-4-(4-fluorophenyl)-3-methylpiperidin-3-yl]methyl methanesulfonate

[(3S,4R)-4-(4-fluorophenyl)-3-methylpiperidin-3-yl]methyl methanesulfonate (PubChem CID 87553549) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is [(3S,4R)-4-(4-fluorophenyl)-3-methylpiperidin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3S,4R)-4-(4-fluorophenyl)-3-methylpiperidin-3-yl]methyl methanesulfonate
PubChem CID87553549
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name[(3S,4R)-4-(4-fluorophenyl)-3-methylpiperidin-3-yl]methyl methanesulfonate
SMILESC[C@@]1(COS(C)(=O)=O)CNCC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C14H20FNO3S/c1-14(10-19-20(2,17)18)9-16-8-7-13(14)11-3-5-12(15)6-4-11/h3-6,13,16H,7-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyGAPQVFKDHCWJBD-KGLIPLIRSA-N
XLogP1.89
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 ≤ 51.89
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 [(3S,4R)-4-(4-fluorophenyl)-3-methylpiperidin-3-yl]methyl methanesulfonate?
The IUPAC name of [(3S,4R)-4-(4-fluorophenyl)-3-methylpiperidin-3-yl]methyl methanesulfonate (CID 87553549) is [(3S,4R)-4-(4-fluorophenyl)-3-methylpiperidin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(3S,4R)-4-(4-fluorophenyl)-3-methylpiperidin-3-yl]methyl methanesulfonate?
The canonical SMILES for [(3S,4R)-4-(4-fluorophenyl)-3-methylpiperidin-3-yl]methyl methanesulfonate is C[C@@]1(COS(C)(=O)=O)CNCC[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(3S,4R)-4-(4-fluorophenyl)-3-methylpiperidin-3-yl]methyl methanesulfonate?
The InChIKey is GAPQVFKDHCWJBD-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-14(10-19-20(2,17)18)9-16-8-7-13(14)11-3-5-12(15)6-4-11/h3-6,13,16H,7-10H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of [(3S,4R)-4-(4-fluorophenyl)-3-methylpiperidin-3-yl]methyl methanesulfonate?
[(3S,4R)-4-(4-fluorophenyl)-3-methylpiperidin-3-yl]methyl methanesulfonate has a molecular weight of 301.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(4-fluorophenyl)-3-methylpiperidin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 87553549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).