2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone;2,2-dideuterio-2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone

C28H34N2O8 — CID 160842400

IUPAC2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone;2,2-dideuterio-2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone
SMILES[2H]C1([2H])Oc2ccc(C([2H])([2H])C(=O)N3CCCC(O)C3)cc2O1.[2H]C1([2H])Oc2ccc(CC(=O)N3CCCC(O)C3)cc2O1
InChIInChI=1S/2C14H17NO4/c2*16-11-2-1-5-15(8-11)14(17)7-10-3-4-12-13(6-10)19-9-18-12/h2*3-4,6,11,16H,1-2,5,7-9H2/i7D2,9D2;9D2
InChIKeySIEVHEGAYBARCS-ROWUXNLDSA-N
MW532.62 g/mol
LogP1.88
Rot. Bonds4

About 2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone;2,2-dideuterio-2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone

2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone;2,2-dideuterio-2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone (PubChem CID 160842400) has the molecular formula C28H34N2O8 and a molecular weight of 532.62 g/mol. Its IUPAC name is 2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone;2,2-dideuterio-2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone;2,2-dideuterio-2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone
PubChem CID160842400
Molecular FormulaC28H34N2O8
Molecular Weight532.62 g/mol
Exact Mass532.27
IUPAC Name2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone;2,2-dideuterio-2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone
SMILES[2H]C1([2H])Oc2ccc(C([2H])([2H])C(=O)N3CCCC(O)C3)cc2O1.[2H]C1([2H])Oc2ccc(CC(=O)N3CCCC(O)C3)cc2O1
InChIInChI=1S/2C14H17NO4/c2*16-11-2-1-5-15(8-11)14(17)7-10-3-4-12-13(6-10)19-9-18-12/h2*3-4,6,11,16H,1-2,5,7-9H2/i7D2,9D2;9D2
InChIKeySIEVHEGAYBARCS-ROWUXNLDSA-N
XLogP1.88
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone;2,2-dideuterio-2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone with MolForge

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224750
2-(3,4-dimethylphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 60654838
1-(3-hydroxypiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 43391540
2-(3-aminophenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 62499989
2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97283511
1-[(3R)-3-hydroxypiperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 93040634
1-(3-aminoazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone;hydrochloride
CID 154896938
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
CID 107224910
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone;2,2-dideuterio-2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone?
The IUPAC name of 2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone;2,2-dideuterio-2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone (CID 160842400) is 2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone;2,2-dideuterio-2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone;2,2-dideuterio-2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone?
The canonical SMILES for 2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone;2,2-dideuterio-2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone is [2H]C1([2H])Oc2ccc(C([2H])([2H])C(=O)N3CCCC(O)C3)cc2O1.[2H]C1([2H])Oc2ccc(CC(=O)N3CCCC(O)C3)cc2O1.
What is the InChIKey of 2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone;2,2-dideuterio-2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone?
The InChIKey is SIEVHEGAYBARCS-ROWUXNLDSA-N. The full InChI is InChI=1S/2C14H17NO4/c2*16-11-2-1-5-15(8-11)14(17)7-10-3-4-12-13(6-10)19-9-18-12/h2*3-4,6,11,16H,1-2,5,7-9H2/i7D2,9D2;9D2.
What are the key properties of 2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone;2,2-dideuterio-2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone?
2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone;2,2-dideuterio-2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone has a molecular weight of 532.62 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone;2,2-dideuterio-2-(2,2-dideuterio-1,3-benzodioxol-5-yl)-1-(3-hydroxypiperidin-1-yl)ethanone is sourced from PubChem (CID 160842400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).