(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine

C22H24FNO3 — CID 67842086

IUPAC(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine
SMILESC=CCN1CC[C@@H](c2ccc(F)cc2)[C@H](COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H24FNO3/c1-2-10-24-11-9-20(16-3-5-18(23)6-4-16)17(13-24)14-25-19-7-8-21-22(12-19)27-15-26-21/h2-8,12,17,20H,1,9-11,13-15H2/t17-,20-/m0/s1
InChIKeyWSQXSBSDENLAHD-PXNSSMCTSA-N
MW369.44 g/mol
LogP4.22
Rot. Bonds6

About (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine

(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine (PubChem CID 67842086) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine.

Molecular Properties

Compound Name(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine
PubChem CID67842086
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Name(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine
SMILESC=CCN1CC[C@@H](c2ccc(F)cc2)[C@H](COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H24FNO3/c1-2-10-24-11-9-20(16-3-5-18(23)6-4-16)17(13-24)14-25-19-7-8-21-22(12-19)27-15-26-21/h2-8,12,17,20H,1,9-11,13-15H2/t17-,20-/m0/s1
InChIKeyWSQXSBSDENLAHD-PXNSSMCTSA-N
XLogP4.22
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine
CID 18635546
3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-N,N-dimethylpropan-1-amine
CID 67853203
3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-N,N-dimethylpropan-1-amine
CID 56988243
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-cyclopentyl-4-(4-fluorophenyl)piperidine
CID 18635554
1-[3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]-4,4-dimethylpiperidine;dihydrochloride
CID 67639246
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-phenylpropyl)piperidine
CID 18635538
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-sulfonyl fluoride
CID 171360022
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide
CID 7730005
3-[3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]thiomorpholine;dihydrochloride
CID 67639026
(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
3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 4318392

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine?
The IUPAC name of (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine (CID 67842086) is (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine.
What is the SMILES notation for (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine?
The canonical SMILES for (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine is C=CCN1CC[C@@H](c2ccc(F)cc2)[C@H](COc2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine?
The InChIKey is WSQXSBSDENLAHD-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H24FNO3/c1-2-10-24-11-9-20(16-3-5-18(23)6-4-16)17(13-24)14-25-19-7-8-21-22(12-19)27-15-26-21/h2-8,12,17,20H,1,9-11,13-15H2/t17-,20-/m0/s1.
What are the key properties of (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine?
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine has a molecular weight of 369.44 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine is sourced from PubChem (CID 67842086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).