(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidin-1-ium

C26H27FNO3+ — CID 23249267

IUPAC(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidin-1-ium
SMILESFc1ccc([C@@H]2CC[NH+](Cc3ccccc3)C[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H26FNO3/c27-22-8-6-20(7-9-22)24-12-13-28(15-19-4-2-1-3-5-19)16-21(24)17-29-23-10-11-25-26(14-23)31-18-30-25/h1-11,14,21,24H,12-13,15-18H2/p+1/t21-,24-/m0/s1
InChIKeyAGTKMLMRHVWXHN-URXFXBBRSA-O
MW420.50 g/mol
LogP3.82
Rot. Bonds6

About (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidin-1-ium

(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidin-1-ium (PubChem CID 23249267) has the molecular formula C26H27FNO3+ and a molecular weight of 420.50 g/mol. Its IUPAC name is (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidin-1-ium.

Molecular Properties

Compound Name(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidin-1-ium
PubChem CID23249267
Molecular FormulaC26H27FNO3+
Molecular Weight420.50 g/mol
Exact Mass420.20
IUPAC Name(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidin-1-ium
SMILESFc1ccc([C@@H]2CC[NH+](Cc3ccccc3)C[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H26FNO3/c27-22-8-6-20(7-9-22)24-12-13-28(15-19-4-2-1-3-5-19)16-21(24)17-29-23-10-11-25-26(14-23)31-18-30-25/h1-11,14,21,24H,12-13,15-18H2/p+1/t21-,24-/m0/s1
InChIKeyAGTKMLMRHVWXHN-URXFXBBRSA-O
XLogP3.82
TPSA32.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-phenylpropyl)piperidine
CID 18635538
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride
CID 50986975
bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride
CID 117064967
(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride
CID 44891039
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride
CID 53487686
acetic acid;(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 70340465
[(2R)-2-amino-3-phenylpropyl] carbamate;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 11562702
(4S,5R)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-2-one
CID 11198684
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-cyclopentyl-4-(4-fluorophenyl)piperidine
CID 18635554
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;N,N-diethylethanamine;dihydrochloride
CID 70297518
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-sulfonyl fluoride
CID 171360022
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine
CID 67842086

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidin-1-ium?
The IUPAC name of (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidin-1-ium (CID 23249267) is (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidin-1-ium.
What is the SMILES notation for (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidin-1-ium?
The canonical SMILES for (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidin-1-ium is Fc1ccc([C@@H]2CC[NH+](Cc3ccccc3)C[C@H]2COc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidin-1-ium?
The InChIKey is AGTKMLMRHVWXHN-URXFXBBRSA-O. The full InChI is InChI=1S/C26H26FNO3/c27-22-8-6-20(7-9-22)24-12-13-28(15-19-4-2-1-3-5-19)16-21(24)17-29-23-10-11-25-26(14-23)31-18-30-25/h1-11,14,21,24H,12-13,15-18H2/p+1/t21-,24-/m0/s1.
What are the key properties of (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidin-1-ium?
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidin-1-ium has a molecular weight of 420.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidin-1-ium is sourced from PubChem (CID 23249267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).