3-[1,3-benzodioxol-5-yloxy(dideuterio)methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

C20H20FNO5 — CID 123627733

IUPAC3-[1,3-benzodioxol-5-yloxy(dideuterio)methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILES[2H]C([2H])(Oc1ccc2c(c1)OCO2)C1CN(C(=O)O)CCC1c1ccc(F)cc1
InChIInChI=1S/C20H20FNO5/c21-15-3-1-13(2-4-15)17-7-8-22(20(23)24)10-14(17)11-25-16-5-6-18-19(9-16)27-12-26-18/h1-6,9,14,17H,7-8,10-12H2,(H,23,24)/i11D2
InChIKeyCLVFCWOLZUJZNI-ZWGOZCLVSA-N
MW375.39 g/mol
LogP3.72
Rot. Bonds4

About 3-[1,3-benzodioxol-5-yloxy(dideuterio)methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

3-[1,3-benzodioxol-5-yloxy(dideuterio)methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 123627733) has the molecular formula C20H20FNO5 and a molecular weight of 375.39 g/mol. Its IUPAC name is 3-[1,3-benzodioxol-5-yloxy(dideuterio)methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[1,3-benzodioxol-5-yloxy(dideuterio)methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID123627733
Molecular FormulaC20H20FNO5
Molecular Weight375.39 g/mol
Exact Mass375.15
IUPAC Name3-[1,3-benzodioxol-5-yloxy(dideuterio)methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILES[2H]C([2H])(Oc1ccc2c(c1)OCO2)C1CN(C(=O)O)CCC1c1ccc(F)cc1
InChIInChI=1S/C20H20FNO5/c21-15-3-1-13(2-4-15)17-7-8-22(20(23)24)10-14(17)11-25-16-5-6-18-19(9-16)27-12-26-18/h1-6,9,14,17H,7-8,10-12H2,(H,23,24)/i11D2
InChIKeyCLVFCWOLZUJZNI-ZWGOZCLVSA-N
XLogP3.72
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide
CID 7730005
(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
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
acetic acid;(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 70340465
(4-azido-2-hydroxyphenyl)-[3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 10074306
(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)-1-prop-2-enylpiperidine
CID 67842086
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine
CID 18635546
(3S)-2,2,6,6-tetradeuterio-3-[dideuterio-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxy]methyl]-4-(4-fluorophenyl)piperidine
CID 58287401
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate
CID 175678871

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzodioxol-5-yloxy(dideuterio)methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 3-[1,3-benzodioxol-5-yloxy(dideuterio)methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 123627733) is 3-[1,3-benzodioxol-5-yloxy(dideuterio)methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[1,3-benzodioxol-5-yloxy(dideuterio)methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 3-[1,3-benzodioxol-5-yloxy(dideuterio)methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is [2H]C([2H])(Oc1ccc2c(c1)OCO2)C1CN(C(=O)O)CCC1c1ccc(F)cc1.
What is the InChIKey of 3-[1,3-benzodioxol-5-yloxy(dideuterio)methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is CLVFCWOLZUJZNI-ZWGOZCLVSA-N. The full InChI is InChI=1S/C20H20FNO5/c21-15-3-1-13(2-4-15)17-7-8-22(20(23)24)10-14(17)11-25-16-5-6-18-19(9-16)27-12-26-18/h1-6,9,14,17H,7-8,10-12H2,(H,23,24)/i11D2.
What are the key properties of 3-[1,3-benzodioxol-5-yloxy(dideuterio)methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
3-[1,3-benzodioxol-5-yloxy(dideuterio)methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 375.39 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzodioxol-5-yloxy(dideuterio)methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 123627733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).