(5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione

C21H20N2O6 — CID 2053491

IUPAC(5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione
SMILESC[C@@H]1CN(Cc2ccc3c(c2)OCO3)C(=O)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O6/c1-13-8-22(9-14-2-4-16-18(6-14)28-11-26-16)20(24)21(25)23(13)10-15-3-5-17-19(7-15)29-12-27-17/h2-7,13H,8-12H2,1H3/t13-/m1/s1
InChIKeyOTZGLDYIMYMOAF-CYBMUJFWSA-N
MW396.40 g/mol
LogP1.90
Rot. Bonds4

About (5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione

(5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione (PubChem CID 2053491) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is (5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name(5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione
PubChem CID2053491
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name(5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione
SMILESC[C@@H]1CN(Cc2ccc3c(c2)OCO3)C(=O)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O6/c1-13-8-22(9-14-2-4-16-18(6-14)28-11-26-16)20(24)21(25)23(13)10-15-3-5-17-19(7-15)29-12-27-17/h2-7,13H,8-12H2,1H3/t13-/m1/s1
InChIKeyOTZGLDYIMYMOAF-CYBMUJFWSA-N
XLogP1.90
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile
CID 117022313
1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde
CID 142573811
1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
CID 64955374
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848
S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706148
4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one
CID 117008957
1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine
CID 103575187
1-(1,3-benzodioxol-5-ylmethyl)-3-(ethylamino)pyrrolidin-2-one
CID 62906981
7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one
CID 11849964
3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-1,3-thiazolidin-4-one
CID 3840747
1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine
CID 64953784
1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide
CID 141132278

Frequently Asked Questions

What is the IUPAC name of (5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione?
The IUPAC name of (5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione (CID 2053491) is (5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione.
What is the SMILES notation for (5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione?
The canonical SMILES for (5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione is C[C@@H]1CN(Cc2ccc3c(c2)OCO3)C(=O)C(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of (5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione?
The InChIKey is OTZGLDYIMYMOAF-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-13-8-22(9-14-2-4-16-18(6-14)28-11-26-16)20(24)21(25)23(13)10-15-3-5-17-19(7-15)29-12-27-17/h2-7,13H,8-12H2,1H3/t13-/m1/s1.
What are the key properties of (5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione?
(5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione has a molecular weight of 396.40 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione is sourced from PubChem (CID 2053491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).