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

C13H18FNO3S — CID 59215184

IUPAC[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1CNCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C13H18FNO3S/c1-19(16,17)18-9-11-8-15-7-6-13(11)10-2-4-12(14)5-3-10/h2-5,11,13,15H,6-9H2,1H3/t11-,13-/m0/s1
InChIKeyHKYXQHGSPZGCCM-AAEUAGOBSA-N
MW287.36 g/mol
LogP1.50
Rot. Bonds4

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

[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate (PubChem CID 59215184) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is [(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate
PubChem CID59215184
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1CNCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C13H18FNO3S/c1-19(16,17)18-9-11-8-15-7-6-13(11)10-2-4-12(14)5-3-10/h2-5,11,13,15H,6-9H2,1H3/t11-,13-/m0/s1
InChIKeyHKYXQHGSPZGCCM-AAEUAGOBSA-N
XLogP1.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.50
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)piperidin-3-yl]methyl methanesulfonate?
The IUPAC name of [(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate (CID 59215184) is [(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate?
The canonical SMILES for [(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1CNCC[C@H]1c1ccc(F)cc1.
What is the InChIKey of [(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate?
The InChIKey is HKYXQHGSPZGCCM-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-19(16,17)18-9-11-8-15-7-6-13(11)10-2-4-12(14)5-3-10/h2-5,11,13,15H,6-9H2,1H3/t11-,13-/m0/s1.
What are the key properties of [(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate?
[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate has a molecular weight of 287.36 g/mol, XLogP of 1.50, 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)piperidin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 59215184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).