[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 5-(furan-2-yl)pyrazolidine-3-carboxylate

C20H19N3O6 — CID 75119029

IUPAC[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 5-(furan-2-yl)pyrazolidine-3-carboxylate
SMILESO=C(OCc1cc(-c2ccc3c(c2)OCCO3)on1)C1CC(c2ccco2)NN1
InChIInChI=1S/C20H19N3O6/c24-20(15-10-14(21-22-15)16-2-1-5-25-16)28-11-13-9-18(29-23-13)12-3-4-17-19(8-12)27-7-6-26-17/h1-5,8-9,14-15,21-22H,6-7,10-11H2
InChIKeyVXZPSOXLLQERNH-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.36
Rot. Bonds5

About [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 5-(furan-2-yl)pyrazolidine-3-carboxylate

[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 5-(furan-2-yl)pyrazolidine-3-carboxylate (PubChem CID 75119029) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 5-(furan-2-yl)pyrazolidine-3-carboxylate.

Molecular Properties

Compound Name[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 5-(furan-2-yl)pyrazolidine-3-carboxylate
PubChem CID75119029
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 5-(furan-2-yl)pyrazolidine-3-carboxylate
SMILESO=C(OCc1cc(-c2ccc3c(c2)OCCO3)on1)C1CC(c2ccco2)NN1
InChIInChI=1S/C20H19N3O6/c24-20(15-10-14(21-22-15)16-2-1-5-25-16)28-11-13-9-18(29-23-13)12-3-4-17-19(8-12)27-7-6-26-17/h1-5,8-9,14-15,21-22H,6-7,10-11H2
InChIKeyVXZPSOXLLQERNH-UHFFFAOYSA-N
XLogP2.36
TPSA107.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate
CID 45497877
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 2-benzo[e][1]benzofuran-2-ylacetate
CID 166357182
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methanamine
CID 28808405
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8561749
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl 9H-xanthene-9-carboxylate
CID 16869762
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl]-2-fluoroprop-2-enamide
CID 166432299
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl cyclopropanecarboxylate
CID 16869408
(5-phenyl-1,2-oxazol-3-yl)methyl adamantane-2-carboxylate
CID 9339187
2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-N-methylacetamide
CID 50757777
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl]-1H-indole-3-carboxamide
CID 45497746
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 2H-chromene-3-carboxylate
CID 8749200
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl]-2-ethoxypyridine-3-carboxamide
CID 45497752

Frequently Asked Questions

What is the IUPAC name of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 5-(furan-2-yl)pyrazolidine-3-carboxylate?
The IUPAC name of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 5-(furan-2-yl)pyrazolidine-3-carboxylate (CID 75119029) is [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 5-(furan-2-yl)pyrazolidine-3-carboxylate.
What is the SMILES notation for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 5-(furan-2-yl)pyrazolidine-3-carboxylate?
The canonical SMILES for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 5-(furan-2-yl)pyrazolidine-3-carboxylate is O=C(OCc1cc(-c2ccc3c(c2)OCCO3)on1)C1CC(c2ccco2)NN1.
What is the InChIKey of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 5-(furan-2-yl)pyrazolidine-3-carboxylate?
The InChIKey is VXZPSOXLLQERNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c24-20(15-10-14(21-22-15)16-2-1-5-25-16)28-11-13-9-18(29-23-13)12-3-4-17-19(8-12)27-7-6-26-17/h1-5,8-9,14-15,21-22H,6-7,10-11H2.
What are the key properties of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 5-(furan-2-yl)pyrazolidine-3-carboxylate?
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 5-(furan-2-yl)pyrazolidine-3-carboxylate has a molecular weight of 397.39 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 5-(furan-2-yl)pyrazolidine-3-carboxylate is sourced from PubChem (CID 75119029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).