(4S,5R)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-2-one

C19H18FNO4 — CID 11198684

IUPAC(4S,5R)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-2-one
SMILESO=C1C[C@H](c2ccc(F)cc2)[C@@H](COc2ccc3c(c2)OCO3)CN1
InChIInChI=1S/C19H18FNO4/c20-14-3-1-12(2-4-14)16-8-19(22)21-9-13(16)10-23-15-5-6-17-18(7-15)25-11-24-17/h1-7,13,16H,8-11H2,(H,21,22)/t13-,16-/m1/s1
InChIKeyCJSSSTZFSUNNJL-CZUORRHYSA-N
MW343.35 g/mol
LogP2.85
Rot. Bonds4

About (4S,5R)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-2-one

(4S,5R)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-2-one (PubChem CID 11198684) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is (4S,5R)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-2-one
PubChem CID11198684
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name(4S,5R)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-2-one
SMILESO=C1C[C@H](c2ccc(F)cc2)[C@@H](COc2ccc3c(c2)OCO3)CN1
InChIInChI=1S/C19H18FNO4/c20-14-3-1-12(2-4-14)16-8-19(22)21-9-13(16)10-23-15-5-6-17-18(7-15)25-11-24-17/h1-7,13,16H,8-11H2,(H,21,22)/t13-,16-/m1/s1
InChIKeyCJSSSTZFSUNNJL-CZUORRHYSA-N
XLogP2.85
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;N,N-diethylethanamine;dihydrochloride
CID 70297518
actinium;bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);methanesulfonic acid;hydrate
CID 159045242
(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)-1-cyclopentyl-4-(4-fluorophenyl)piperidine
CID 18635554
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine
CID 124523934
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidin-1-ium
CID 23249267
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride
CID 131708127

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-2-one?
The IUPAC name of (4S,5R)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-2-one (CID 11198684) is (4S,5R)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-2-one.
What is the SMILES notation for (4S,5R)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-2-one?
The canonical SMILES for (4S,5R)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-2-one is O=C1C[C@H](c2ccc(F)cc2)[C@@H](COc2ccc3c(c2)OCO3)CN1.
What is the InChIKey of (4S,5R)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-2-one?
The InChIKey is CJSSSTZFSUNNJL-CZUORRHYSA-N. The full InChI is InChI=1S/C19H18FNO4/c20-14-3-1-12(2-4-14)16-8-19(22)21-9-13(16)10-23-15-5-6-17-18(7-15)25-11-24-17/h1-7,13,16H,8-11H2,(H,21,22)/t13-,16-/m1/s1.
What are the key properties of (4S,5R)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-2-one?
(4S,5R)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-2-one has a molecular weight of 343.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-2-one is sourced from PubChem (CID 11198684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).