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

C14H20FNO3S — CID 87553550

IUPAC[(3S,4R)-4-[(4-fluorophenyl)methyl]piperidin-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1CNCC[C@H]1Cc1ccc(F)cc1
InChIInChI=1S/C14H20FNO3S/c1-20(17,18)19-10-13-9-16-7-6-12(13)8-11-2-4-14(15)5-3-11/h2-5,12-13,16H,6-10H2,1H3/t12-,13-/m0/s1
InChIKeyXHSNDODKUKFALB-STQMWFEESA-N
MW301.38 g/mol
LogP1.57
Rot. Bonds5

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

[(3S,4R)-4-[(4-fluorophenyl)methyl]piperidin-3-yl]methyl methanesulfonate (PubChem CID 87553550) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is [(3S,4R)-4-[(4-fluorophenyl)methyl]piperidin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3S,4R)-4-[(4-fluorophenyl)methyl]piperidin-3-yl]methyl methanesulfonate
PubChem CID87553550
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name[(3S,4R)-4-[(4-fluorophenyl)methyl]piperidin-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1CNCC[C@H]1Cc1ccc(F)cc1
InChIInChI=1S/C14H20FNO3S/c1-20(17,18)19-10-13-9-16-7-6-12(13)8-11-2-4-14(15)5-3-11/h2-5,12-13,16H,6-10H2,1H3/t12-,13-/m0/s1
InChIKeyXHSNDODKUKFALB-STQMWFEESA-N
XLogP1.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.57
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)methyl]piperidin-3-yl]methyl methanesulfonate?
The IUPAC name of [(3S,4R)-4-[(4-fluorophenyl)methyl]piperidin-3-yl]methyl methanesulfonate (CID 87553550) is [(3S,4R)-4-[(4-fluorophenyl)methyl]piperidin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(3S,4R)-4-[(4-fluorophenyl)methyl]piperidin-3-yl]methyl methanesulfonate?
The canonical SMILES for [(3S,4R)-4-[(4-fluorophenyl)methyl]piperidin-3-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1CNCC[C@H]1Cc1ccc(F)cc1.
What is the InChIKey of [(3S,4R)-4-[(4-fluorophenyl)methyl]piperidin-3-yl]methyl methanesulfonate?
The InChIKey is XHSNDODKUKFALB-STQMWFEESA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-20(17,18)19-10-13-9-16-7-6-12(13)8-11-2-4-14(15)5-3-11/h2-5,12-13,16H,6-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of [(3S,4R)-4-[(4-fluorophenyl)methyl]piperidin-3-yl]methyl methanesulfonate?
[(3S,4R)-4-[(4-fluorophenyl)methyl]piperidin-3-yl]methyl methanesulfonate has a molecular weight of 301.38 g/mol, XLogP of 1.57, 5 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)methyl]piperidin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 87553550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).