(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride

C19H21ClFNO3 — CID 50986975

IUPAC(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride
SMILESFc1ccc([C@@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1.[Cl-].[H+]
InChIInChI=1S/C19H20FNO3.ClH/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;/h1-6,9,14,17,21H,7-8,10-12H2;1H/t14-,17+;/m1./s1
InChIKeyGELRVIPPMNMYGS-CVLQQERVSA-N
MW365.83 g/mol
LogP0.44
Rot. Bonds4

About (3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride

(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride (PubChem CID 50986975) has the molecular formula C19H21ClFNO3 and a molecular weight of 365.83 g/mol. Its IUPAC name is (3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride.

Molecular Properties

Compound Name(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride
PubChem CID50986975
Molecular FormulaC19H21ClFNO3
Molecular Weight365.83 g/mol
Exact Mass365.12
IUPAC Name(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride
SMILESFc1ccc([C@@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1.[Cl-].[H+]
InChIInChI=1S/C19H20FNO3.ClH/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;/h1-6,9,14,17,21H,7-8,10-12H2;1H/t14-,17+;/m1./s1
InChIKeyGELRVIPPMNMYGS-CVLQQERVSA-N
XLogP0.44
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.83
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;N,N-diethylethanamine;dihydrochloride
CID 70297518
acetic acid;(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 70340465
actinium;bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);methanesulfonic acid;hydrate
CID 159045242
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine
CID 124523934
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride
CID 131708127
(2S)-2-aminopentanedioic acid;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 70285775
(4S,5R)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-2-one
CID 11198684
3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carbaldehyde;methanesulfonic acid
CID 160551476
(3S,4R)-3-(1,3-dihydro-2-benzofuran-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 71652161

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride?
The IUPAC name of (3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride (CID 50986975) is (3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride.
What is the SMILES notation for (3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride?
The canonical SMILES for (3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride is Fc1ccc([C@@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1.[Cl-].[H+].
What is the InChIKey of (3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride?
The InChIKey is GELRVIPPMNMYGS-CVLQQERVSA-N. The full InChI is InChI=1S/C19H20FNO3.ClH/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;/h1-6,9,14,17,21H,7-8,10-12H2;1H/t14-,17+;/m1./s1.
What are the key properties of (3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride?
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride has a molecular weight of 365.83 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride is sourced from PubChem (CID 50986975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).