(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide

C22H23N3O6 — CID 41135075

IUPAC(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide
SMILESCc1ccccc1OCC(=O)NNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C22H23N3O6/c1-14-4-2-3-5-17(14)31-13-20(26)23-24-22(28)15-10-21(27)25(12-15)16-6-7-18-19(11-16)30-9-8-29-18/h2-7,11,15H,8-10,12-13H2,1H3,(H,23,26)(H,24,28)/t15-/m0/s1
InChIKeyLEDNCFLEBXUULL-HNNXBMFYSA-N
MW425.44 g/mol
LogP1.35
Rot. Bonds5

About (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide

(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 41135075) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide
PubChem CID41135075
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide
SMILESCc1ccccc1OCC(=O)NNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C22H23N3O6/c1-14-4-2-3-5-17(14)31-13-20(26)23-24-22(28)15-10-21(27)25(12-15)16-6-7-18-19(11-16)30-9-8-29-18/h2-7,11,15H,8-10,12-13H2,1H3,(H,23,26)(H,24,28)/t15-/m0/s1
InChIKeyLEDNCFLEBXUULL-HNNXBMFYSA-N
XLogP1.35
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.35
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-(3,4-dimethoxyphenyl)-N'-[2-(2-ethoxyphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide
CID 55573433
(3R)-N'-[2-(2-fluorophenoxy)acetyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 9471840
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-ethylthiourea
CID 7977385
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,5-dimethylfuran-3-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
CID 9405761
(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
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
(4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 9151609
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-propan-2-ylthiourea
CID 7977911
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-methyl-5-oxo-N'-phenylpyrrolidine-3-carbohydrazide
CID 18121113
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9097641

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide (CID 41135075) is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide is Cc1ccccc1OCC(=O)NNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is LEDNCFLEBXUULL-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-14-4-2-3-5-17(14)31-13-20(26)23-24-22(28)15-10-21(27)25(12-15)16-6-7-18-19(11-16)30-9-8-29-18/h2-7,11,15H,8-10,12-13H2,1H3,(H,23,26)(H,24,28)/t15-/m0/s1.
What are the key properties of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide?
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 425.44 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 41135075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).