(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide

C21H21N3O5 — CID 9399863

IUPAC(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCCc1ccc(N2C[C@H](C(=O)NNC(=O)c3ccc4c(c3)OCO4)CC2=O)cc1
InChIInChI=1S/C21H21N3O5/c1-2-13-3-6-16(7-4-13)24-11-15(10-19(24)25)21(27)23-22-20(26)14-5-8-17-18(9-14)29-12-28-17/h3-9,15H,2,10-12H2,1H3,(H,22,26)(H,23,27)/t15-/m1/s1
InChIKeyDMVCUFIPJVJDTA-OAHLLOKOSA-N
MW395.42 g/mol
LogP1.79
Rot. Bonds4

About (3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide

(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 9399863) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is (3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
PubChem CID9399863
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCCc1ccc(N2C[C@H](C(=O)NNC(=O)c3ccc4c(c3)OCO4)CC2=O)cc1
InChIInChI=1S/C21H21N3O5/c1-2-13-3-6-16(7-4-13)24-11-15(10-19(24)25)21(27)23-22-20(26)14-5-8-17-18(9-14)29-12-28-17/h3-9,15H,2,10-12H2,1H3,(H,22,26)(H,23,27)/t15-/m1/s1
InChIKeyDMVCUFIPJVJDTA-OAHLLOKOSA-N
XLogP1.79
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide 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-(1,3-benzodioxol-5-yl)-N'-(4-tert-butylbenzoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 47024185
1-(1,3-benzodioxol-5-yl)-N'-(3,4-dimethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 55581456
(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 51935339
N'-(4-ethoxy-3-methoxybenzoyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 46656734
(3R)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51711534
(3S)-N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 29134857
(3S)-N'-(5-chloro-2-methoxybenzoyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 9472189
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2890119
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 113186675
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2397510
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3997392
N-[2-(ethylamino)ethyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 119506622

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of (3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide (CID 9399863) is (3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for (3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for (3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide is CCc1ccc(N2C[C@H](C(=O)NNC(=O)c3ccc4c(c3)OCO4)CC2=O)cc1.
What is the InChIKey of (3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is DMVCUFIPJVJDTA-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-2-13-3-6-16(7-4-13)24-11-15(10-19(24)25)21(27)23-22-20(26)14-5-8-17-18(9-14)29-12-28-17/h3-9,15H,2,10-12H2,1H3,(H,22,26)(H,23,27)/t15-/m1/s1.
What are the key properties of (3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide?
(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 395.42 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 9399863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).