[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone

C18H21N3O3 — CID 100840144

IUPAC[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)N1CCC[C@@H](n2cccn2)C1
InChIInChI=1S/C18H21N3O3/c1-13-17(24-16-8-3-2-7-15(16)23-13)18(22)20-10-4-6-14(12-20)21-11-5-9-19-21/h2-3,5,7-9,11,13-14,17H,4,6,10,12H2,1H3/t13-,14+,17+/m0/s1
InChIKeyKPHWXKMLMYAXLK-JJRVBVJISA-N
MW327.38 g/mol
LogP2.28
Rot. Bonds2

About [(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone

[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone (PubChem CID 100840144) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is [(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
PubChem CID100840144
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)N1CCC[C@@H](n2cccn2)C1
InChIInChI=1S/C18H21N3O3/c1-13-17(24-16-8-3-2-7-15(16)23-13)18(22)20-10-4-6-14(12-20)21-11-5-9-19-21/h2-3,5,7-9,11,13-14,17H,4,6,10,12H2,1H3/t13-,14+,17+/m0/s1
InChIKeyKPHWXKMLMYAXLK-JJRVBVJISA-N
XLogP2.28
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[3-(methylamino)piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone;hydrochloride
CID 119489248
azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061459
azepan-1-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061458
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257363
[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768326
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 46698313
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(3-phenylazepan-1-yl)methanone
CID 90608525
[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95734396
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122260848
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(3-methylpiperazin-1-yl)methanone
CID 119577529
[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
CID 95158672
phenyl 3-pyrazol-1-ylpiperidine-1-carboxylate
CID 110472446

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone?
The IUPAC name of [(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone (CID 100840144) is [(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone.
What is the SMILES notation for [(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone?
The canonical SMILES for [(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone is C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N1CCC[C@@H](n2cccn2)C1.
What is the InChIKey of [(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone?
The InChIKey is KPHWXKMLMYAXLK-JJRVBVJISA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13-17(24-16-8-3-2-7-15(16)23-13)18(22)20-10-4-6-14(12-20)21-11-5-9-19-21/h2-3,5,7-9,11,13-14,17H,4,6,10,12H2,1H3/t13-,14+,17+/m0/s1.
What are the key properties of [(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone?
[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone has a molecular weight of 327.38 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone is sourced from PubChem (CID 100840144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).