1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]-4-ethylpiperazine-2,3-dione

C18H21N3O5 — CID 100719629

IUPAC1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(C(=O)N2CC[C@H](c3ccc4c(c3)OCO4)C2)C(=O)C1=O
InChIInChI=1S/C18H21N3O5/c1-2-19-7-8-21(17(23)16(19)22)18(24)20-6-5-13(10-20)12-3-4-14-15(9-12)26-11-25-14/h3-4,9,13H,2,5-8,10-11H2,1H3/t13-/m0/s1
InChIKeyKXLZUVFZXFINAW-ZDUSSCGKSA-N
MW359.38 g/mol
LogP1.02
Rot. Bonds2

About 1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]-4-ethylpiperazine-2,3-dione

1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]-4-ethylpiperazine-2,3-dione (PubChem CID 100719629) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]-4-ethylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]-4-ethylpiperazine-2,3-dione
PubChem CID100719629
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(C(=O)N2CC[C@H](c3ccc4c(c3)OCO4)C2)C(=O)C1=O
InChIInChI=1S/C18H21N3O5/c1-2-19-7-8-21(17(23)16(19)22)18(24)20-6-5-13(10-20)12-3-4-14-15(9-12)26-11-25-14/h3-4,9,13H,2,5-8,10-11H2,1H3/t13-/m0/s1
InChIKeyKXLZUVFZXFINAW-ZDUSSCGKSA-N
XLogP1.02
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]-4-ethylpiperazine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)piperazine-2,3-dione
CID 131703872
1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone
CID 124761342
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 94919298
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 100718843
(E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 117055158
[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
CID 100719254
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone
CID 110667413
3-(1,3-benzodioxol-5-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide
CID 110612243
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(1-thiophen-2-ylcyclopentyl)methanone
CID 100719123
3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 110423947
[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 110618204
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
CID 110424663

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]-4-ethylpiperazine-2,3-dione?
The IUPAC name of 1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]-4-ethylpiperazine-2,3-dione (CID 100719629) is 1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]-4-ethylpiperazine-2,3-dione.
What is the SMILES notation for 1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]-4-ethylpiperazine-2,3-dione?
The canonical SMILES for 1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]-4-ethylpiperazine-2,3-dione is CCN1CCN(C(=O)N2CC[C@H](c3ccc4c(c3)OCO4)C2)C(=O)C1=O.
What is the InChIKey of 1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]-4-ethylpiperazine-2,3-dione?
The InChIKey is KXLZUVFZXFINAW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-2-19-7-8-21(17(23)16(19)22)18(24)20-6-5-13(10-20)12-3-4-14-15(9-12)26-11-25-14/h3-4,9,13H,2,5-8,10-11H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]-4-ethylpiperazine-2,3-dione?
1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]-4-ethylpiperazine-2,3-dione has a molecular weight of 359.38 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]-4-ethylpiperazine-2,3-dione is sourced from PubChem (CID 100719629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).