(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,5-dimethylfuran-3-carbonyl)-5-oxopyrrolidine-3-carbohydrazide

C20H21N3O6 — CID 9405761

IUPAC(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,5-dimethylfuran-3-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(C)o1
InChIInChI=1S/C20H21N3O6/c1-11-7-15(12(2)29-11)20(26)22-21-19(25)13-8-18(24)23(10-13)14-3-4-16-17(9-14)28-6-5-27-16/h3-4,7,9,13H,5-6,8,10H2,1-2H3,(H,21,25)(H,22,26)/t13-/m1/s1
InChIKeyWVXAKSYWKREZPY-CYBMUJFWSA-N
MW399.40 g/mol
LogP1.48
Rot. Bonds3

About (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,5-dimethylfuran-3-carbonyl)-5-oxopyrrolidine-3-carbohydrazide

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,5-dimethylfuran-3-carbonyl)-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 9405761) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,5-dimethylfuran-3-carbonyl)-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,5-dimethylfuran-3-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
PubChem CID9405761
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,5-dimethylfuran-3-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(C)o1
InChIInChI=1S/C20H21N3O6/c1-11-7-15(12(2)29-11)20(26)22-21-19(25)13-8-18(24)23(10-13)14-3-4-16-17(9-14)28-6-5-27-16/h3-4,7,9,13H,5-6,8,10H2,1-2H3,(H,21,25)(H,22,26)/t13-/m1/s1
InChIKeyWVXAKSYWKREZPY-CYBMUJFWSA-N
XLogP1.48
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N'-(thiophene-2-carbonyl)pyrrolidine-3-carbohydrazide
CID 4790872
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-ethylthiourea
CID 7977385
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-propan-2-ylthiourea
CID 7977911
N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]pyridine-3-carbohydrazide
CID 43002273
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42909279
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 2091453
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 4567433
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide
CID 41135075
N'-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 41101538
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
1-(1,3-benzodioxol-5-yl)-N'-(4-tert-butylbenzoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 47024185
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 42654312

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,5-dimethylfuran-3-carbonyl)-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,5-dimethylfuran-3-carbonyl)-5-oxopyrrolidine-3-carbohydrazide (CID 9405761) is (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,5-dimethylfuran-3-carbonyl)-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,5-dimethylfuran-3-carbonyl)-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,5-dimethylfuran-3-carbonyl)-5-oxopyrrolidine-3-carbohydrazide is Cc1cc(C(=O)NNC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(C)o1.
What is the InChIKey of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,5-dimethylfuran-3-carbonyl)-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is WVXAKSYWKREZPY-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-11-7-15(12(2)29-11)20(26)22-21-19(25)13-8-18(24)23(10-13)14-3-4-16-17(9-14)28-6-5-27-16/h3-4,7,9,13H,5-6,8,10H2,1-2H3,(H,21,25)(H,22,26)/t13-/m1/s1.
What are the key properties of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,5-dimethylfuran-3-carbonyl)-5-oxopyrrolidine-3-carbohydrazide?
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,5-dimethylfuran-3-carbonyl)-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 399.40 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,5-dimethylfuran-3-carbonyl)-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 9405761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).