[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone

C18H21N3O3 — CID 95602567

IUPAC[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C([C@H]1COc2ccccc2O1)N1CCCC[C@@H]1Cn1cccn1
InChIInChI=1S/C18H21N3O3/c22-18(17-13-23-15-7-1-2-8-16(15)24-17)21-11-4-3-6-14(21)12-20-10-5-9-19-20/h1-2,5,7-10,14,17H,3-4,6,11-13H2/t14-,17-/m1/s1
InChIKeyIATFFSBSXJFUEV-RHSMWYFYSA-N
MW327.38 g/mol
LogP2.10
Rot. Bonds3

About [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 95602567) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID95602567
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C([C@H]1COc2ccccc2O1)N1CCCC[C@@H]1Cn1cccn1
InChIInChI=1S/C18H21N3O3/c22-18(17-13-23-15-7-1-2-8-16(15)24-17)21-11-4-3-6-14(21)12-20-10-5-9-19-20/h1-2,5,7-10,14,17H,3-4,6,11-13H2/t14-,17-/m1/s1
InChIKeyIATFFSBSXJFUEV-RHSMWYFYSA-N
XLogP2.10
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 95603037
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95602851
[(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95327783
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 94196521
2,3-dihydro-1,4-benzodioxin-3-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62467002
(2S)-1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-2-carboxylic acid
CID 66263820
cyclobutyl-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 73440121
[(1R)-2,3-dihydro-1H-inden-1-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95323921
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 99618548
[(3R)-oxolan-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603909
2-[cyclopropyl(methyl)amino]-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 95607603
[4-(pyrazol-1-ylmethyl)phenyl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95347004

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (CID 95602567) is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is O=C([C@H]1COc2ccccc2O1)N1CCCC[C@@H]1Cn1cccn1.
What is the InChIKey of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is IATFFSBSXJFUEV-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-18(17-13-23-15-7-1-2-8-16(15)24-17)21-11-4-3-6-14(21)12-20-10-5-9-19-20/h1-2,5,7-10,14,17H,3-4,6,11-13H2/t14-,17-/m1/s1.
What are the key properties of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 327.38 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 95602567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).