[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate

C16H18N2O6 — CID 8759309

IUPAC[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H18N2O6/c1-10(2)7-15(20)23-9-14(19)17-18-16(21)13-8-22-11-5-3-4-6-12(11)24-13/h3-7,13H,8-9H2,1-2H3,(H,17,19)(H,18,21)/t13-/m0/s1
InChIKeyDYDDOSWSYGSIHA-ZDUSSCGKSA-N
MW334.33 g/mol
LogP0.48
Rot. Bonds4

About [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate

[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate (PubChem CID 8759309) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate
PubChem CID8759309
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H18N2O6/c1-10(2)7-15(20)23-9-14(19)17-18-16(21)13-8-22-11-5-3-4-6-12(11)24-13/h3-7,13H,8-9H2,1-2H3,(H,17,19)(H,18,21)/t13-/m0/s1
InChIKeyDYDDOSWSYGSIHA-ZDUSSCGKSA-N
XLogP0.48
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 2464845
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849410
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524803
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8982802
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8753844
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-methoxybenzoate
CID 7861688
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8672108
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-fluorobenzoate
CID 7789290
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708771
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-acetamidobenzoate
CID 8820968
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] thiophene-2-carboxylate
CID 8630903

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate (CID 8759309) is [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(=O)NNC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate?
The InChIKey is DYDDOSWSYGSIHA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-10(2)7-15(20)23-9-14(19)17-18-16(21)13-8-22-11-5-3-4-6-12(11)24-13/h3-7,13H,8-9H2,1-2H3,(H,17,19)(H,18,21)/t13-/m0/s1.
What are the key properties of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate?
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate has a molecular weight of 334.33 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 8759309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).