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

C20H19N3O7 — CID 8820968

IUPAC[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)NNC(=O)[C@@H]2COc3ccccc3O2)c1
InChIInChI=1S/C20H19N3O7/c1-12(24)21-14-6-4-5-13(9-14)20(27)29-11-18(25)22-23-19(26)17-10-28-15-7-2-3-8-16(15)30-17/h2-9,17H,10-11H2,1H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyJYONDNALOQZDAG-KRWDZBQOSA-N
MW413.39 g/mol
LogP0.79
Rot. Bonds5

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

[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-acetamidobenzoate (PubChem CID 8820968) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-acetamidobenzoate
PubChem CID8820968
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)NNC(=O)[C@@H]2COc3ccccc3O2)c1
InChIInChI=1S/C20H19N3O7/c1-12(24)21-14-6-4-5-13(9-14)20(27)29-11-18(25)22-23-19(26)17-10-28-15-7-2-3-8-16(15)30-17/h2-9,17H,10-11H2,1H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyJYONDNALOQZDAG-KRWDZBQOSA-N
XLogP0.79
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate
CID 55313900
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-chlorobenzoate
CID 7838568
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708771
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-methoxybenzoate
CID 7861688
[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] 4-(hydroxymethyl)benzoate
CID 8524803
[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 4-cyanobenzoate
CID 55313796
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate
CID 8759309
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614981
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8762962
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] thiophene-2-carboxylate
CID 8630903
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849410

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-acetamidobenzoate?
The IUPAC name of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-acetamidobenzoate (CID 8820968) is [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCC(=O)NNC(=O)[C@@H]2COc3ccccc3O2)c1.
What is the InChIKey of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-acetamidobenzoate?
The InChIKey is JYONDNALOQZDAG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19N3O7/c1-12(24)21-14-6-4-5-13(9-14)20(27)29-11-18(25)22-23-19(26)17-10-28-15-7-2-3-8-16(15)30-17/h2-9,17H,10-11H2,1H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1.
What are the key properties of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-acetamidobenzoate?
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-acetamidobenzoate has a molecular weight of 413.39 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-acetamidobenzoate is sourced from PubChem (CID 8820968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).