(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine

C20H22FNO3 — CID 112758502

IUPAC(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine
SMILES[2H]c1c([2H])c(C2CCN(C)C[C@H]2COc2ccc3c(c2)OCO3)c([2H])c([2H])c1F
InChIInChI=1S/C20H22FNO3/c1-22-9-8-18(14-2-4-16(21)5-3-14)15(11-22)12-23-17-6-7-19-20(10-17)25-13-24-19/h2-7,10,15,18H,8-9,11-13H2,1H3/t15-,18?/m0/s1/i2D,3D,4D,5D
InChIKeyMOJZPKOBKCXNKG-XDHLHLFUSA-N
MW347.42 g/mol
LogP3.67
Rot. Bonds4

About (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine

(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine (PubChem CID 112758502) has the molecular formula C20H22FNO3 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine
PubChem CID112758502
Molecular FormulaC20H22FNO3
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine
SMILES[2H]c1c([2H])c(C2CCN(C)C[C@H]2COc2ccc3c(c2)OCO3)c([2H])c([2H])c1F
InChIInChI=1S/C20H22FNO3/c1-22-9-8-18(14-2-4-16(21)5-3-14)15(11-22)12-23-17-6-7-19-20(10-17)25-13-24-19/h2-7,10,15,18H,8-9,11-13H2,1H3/t15-,18?/m0/s1/i2D,3D,4D,5D
InChIKeyMOJZPKOBKCXNKG-XDHLHLFUSA-N
XLogP3.67
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-phenylpiperidine
CID 11301802
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 67637810
(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
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-cyclopentyl-4-(4-fluorophenyl)piperidine
CID 18635554
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
3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 4318392
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-prop-2-enylpiperidine
CID 18635546
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine
CID 67842086
(4R)-2,2-dideuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine
CID 58878768

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine (CID 112758502) is (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine is [2H]c1c([2H])c(C2CCN(C)C[C@H]2COc2ccc3c(c2)OCO3)c([2H])c([2H])c1F.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine?
The InChIKey is MOJZPKOBKCXNKG-XDHLHLFUSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-22-9-8-18(14-2-4-16(21)5-3-14)15(11-22)12-23-17-6-7-19-20(10-17)25-13-24-19/h2-7,10,15,18H,8-9,11-13H2,1H3/t15-,18?/m0/s1/i2D,3D,4D,5D.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine?
(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine has a molecular weight of 347.42 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine is sourced from PubChem (CID 112758502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).