[2-(2-cyanoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C18H14N2O5 — CID 2614769

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESN#Cc1ccccc1NC(=O)COC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H14N2O5/c19-9-12-5-1-2-6-13(12)20-17(21)11-24-18(22)16-10-23-14-7-3-4-8-15(14)25-16/h1-8,16H,10-11H2,(H,20,21)/t16-/m1/s1
InChIKeyNTTUPVKOQWPHEY-MRXNPFEDSA-N
MW338.32 g/mol
LogP1.88
Rot. Bonds4

About [2-(2-cyanoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-(2-cyanoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 2614769) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID2614769
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESN#Cc1ccccc1NC(=O)COC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H14N2O5/c19-9-12-5-1-2-6-13(12)20-17(21)11-24-18(22)16-10-23-14-7-3-4-8-15(14)25-16/h1-8,16H,10-11H2,(H,20,21)/t16-/m1/s1
InChIKeyNTTUPVKOQWPHEY-MRXNPFEDSA-N
XLogP1.88
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methylsulfanylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7862108
[2-(2-acetylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614598
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4153038
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4854546
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614981
[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4830645
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 71823102
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614754
[2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406879
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614496
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614759
[2-(2,6-diethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55317731

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 2614769) is [2-(2-cyanoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is N#Cc1ccccc1NC(=O)COC(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is NTTUPVKOQWPHEY-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H14N2O5/c19-9-12-5-1-2-6-13(12)20-17(21)11-24-18(22)16-10-23-14-7-3-4-8-15(14)25-16/h1-8,16H,10-11H2,(H,20,21)/t16-/m1/s1.
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-(2-cyanoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 338.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 2614769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).