[3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl] methanesulfonate

C16H24FNO3S — CID 87973730

IUPAC[3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl] methanesulfonate
SMILESCC1CCNCC1C(CCc1ccc(F)cc1)OS(C)(=O)=O
InChIInChI=1S/C16H24FNO3S/c1-12-9-10-18-11-15(12)16(21-22(2,19)20)8-5-13-3-6-14(17)7-4-13/h3-4,6-7,12,15-16,18H,5,8-11H2,1-2H3
InChIKeyKIWGHXJCSZYBHP-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.35
Rot. Bonds6

About [3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl] methanesulfonate

[3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl] methanesulfonate (PubChem CID 87973730) has the molecular formula C16H24FNO3S and a molecular weight of 329.44 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl] methanesulfonate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl] methanesulfonate
PubChem CID87973730
Molecular FormulaC16H24FNO3S
Molecular Weight329.44 g/mol
Exact Mass329.15
IUPAC Name[3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl] methanesulfonate
SMILESCC1CCNCC1C(CCc1ccc(F)cc1)OS(C)(=O)=O
InChIInChI=1S/C16H24FNO3S/c1-12-9-10-18-11-15(12)16(21-22(2,19)20)8-5-13-3-6-14(17)7-4-13/h3-4,6-7,12,15-16,18H,5,8-11H2,1-2H3
InChIKeyKIWGHXJCSZYBHP-UHFFFAOYSA-N
XLogP2.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.35
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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Related Compounds

(3S,4R)-4-(4-Fluorophenyl)-3-piperidinemethanol
CID 9855829
US10287305, Example 15
CID 130310088
US10287305, Example 115
CID 130310186
Paroxetine metabolite M-III-sulfate
CID 169501951
4-(4-Fluorophenyl)-3-piperidinemethanol
CID 9815687
(trans-4-(4-Fluorophenyl)piperidin-3-yl)methanol
CID 9942517
trans 1-Benzyl-4-(4-fluorophenyl)-3-methylsulfonatepiperidine
CID 11314912
[(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate
CID 11188086
[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methanesulfonate
CID 91018137
tert-Butyl (3S,4R)-4-(4-fluorophenyl)-3-{[(methanesulfonyl)oxy]methyl}piperidine-1-carboxylate
CID 10667947
tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 11069129
[4-(2-Fluorophenyl)piperidin-3-yl]methanol
CID 18431533

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl] methanesulfonate?
The IUPAC name of [3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl] methanesulfonate (CID 87973730) is [3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl] methanesulfonate.
What is the SMILES notation for [3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl] methanesulfonate?
The canonical SMILES for [3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl] methanesulfonate is CC1CCNCC1C(CCc1ccc(F)cc1)OS(C)(=O)=O.
What is the InChIKey of [3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl] methanesulfonate?
The InChIKey is KIWGHXJCSZYBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO3S/c1-12-9-10-18-11-15(12)16(21-22(2,19)20)8-5-13-3-6-14(17)7-4-13/h3-4,6-7,12,15-16,18H,5,8-11H2,1-2H3.
What are the key properties of [3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl] methanesulfonate?
[3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl] methanesulfonate has a molecular weight of 329.44 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl] methanesulfonate is sourced from PubChem (CID 87973730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).