[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate

C15H13N3O5 — CID 4828858

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13N3O5/c16-14-13(17-3-4-18-14)15(20)23-8-10(19)9-1-2-11-12(7-9)22-6-5-21-11/h1-4,7H,5-6,8H2,(H2,16,18)
InChIKeyAQIUTZPUECCERI-UHFFFAOYSA-N
MW315.29 g/mol
LogP0.87
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate (PubChem CID 4828858) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
PubChem CID4828858
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13N3O5/c16-14-13(17-3-4-18-14)15(20)23-8-10(19)9-1-2-11-12(7-9)22-6-5-21-11/h1-4,7H,5-6,8H2,(H2,16,18)
InChIKeyAQIUTZPUECCERI-UHFFFAOYSA-N
XLogP0.87
TPSA113.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] pyrazine-2-carboxylate
CID 9196481
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 4573502
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203763
[2-(3,4-difluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580054
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyrazine-2-carboxylate
CID 7985579
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200505
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16526011
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7221943
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855831

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate (CID 4828858) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate is Nc1nccnc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The InChIKey is AQIUTZPUECCERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c16-14-13(17-3-4-18-14)15(20)23-8-10(19)9-1-2-11-12(7-9)22-6-5-21-11/h1-4,7H,5-6,8H2,(H2,16,18).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate has a molecular weight of 315.29 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 4828858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).