ethyl 3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]propanoate;oxalic acid

C17H23NO8 — CID 645599

IUPACethyl 3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]propanoate;oxalic acid
SMILESCCOC(=O)CCNC(C)C1COc2ccccc2O1.O=C(O)C(=O)O
InChIInChI=1S/C15H21NO4.C2H2O4/c1-3-18-15(17)8-9-16-11(2)14-10-19-12-6-4-5-7-13(12)20-14;3-1(4)2(5)6/h4-7,11,14,16H,3,8-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyFKVIUEZZYYWNIM-UHFFFAOYSA-N
MW369.37 g/mol
LogP0.91
Rot. Bonds6

About ethyl 3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]propanoate;oxalic acid

ethyl 3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]propanoate;oxalic acid (PubChem CID 645599) has the molecular formula C17H23NO8 and a molecular weight of 369.37 g/mol. Its IUPAC name is ethyl 3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]propanoate;oxalic acid.

Molecular Properties

Compound Nameethyl 3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]propanoate;oxalic acid
PubChem CID645599
Molecular FormulaC17H23NO8
Molecular Weight369.37 g/mol
Exact Mass369.14
IUPAC Nameethyl 3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]propanoate;oxalic acid
SMILESCCOC(=O)CCNC(C)C1COc2ccccc2O1.O=C(O)C(=O)O
InChIInChI=1S/C15H21NO4.C2H2O4/c1-3-18-15(17)8-9-16-11(2)14-10-19-12-6-4-5-7-13(12)20-14;3-1(4)2(5)6/h4-7,11,14,16H,3,8-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyFKVIUEZZYYWNIM-UHFFFAOYSA-N
XLogP0.91
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Oxprenolol
CID 4631
Oxprenolol Hydrochloride
CID 71172
(+-)-Moprolol
CID 71213
(-)-Moprolol
CID 3034006
Cetamolol
CID 53698
(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amine
CID 16714
Butamoxan
CID 20504
2-(4-(2-(((2R)-2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)acetic acid
CID 6604779
2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid (2-hydroxy-ethyl)-amide
CID 585104
2-(Isopropyl(methyl)amino)ethyl 2,3-dihydrobenzo[b][1,4]dioxine-2-carboxylate hydrochloride
CID 2893826
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenoxyacetamide
CID 3135701
ethyl N-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)glycinate
CID 3756954

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]propanoate;oxalic acid?
The IUPAC name of ethyl 3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]propanoate;oxalic acid (CID 645599) is ethyl 3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]propanoate;oxalic acid.
What is the SMILES notation for ethyl 3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]propanoate;oxalic acid?
The canonical SMILES for ethyl 3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]propanoate;oxalic acid is CCOC(=O)CCNC(C)C1COc2ccccc2O1.O=C(O)C(=O)O.
What is the InChIKey of ethyl 3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]propanoate;oxalic acid?
The InChIKey is FKVIUEZZYYWNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4.C2H2O4/c1-3-18-15(17)8-9-16-11(2)14-10-19-12-6-4-5-7-13(12)20-14;3-1(4)2(5)6/h4-7,11,14,16H,3,8-10H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of ethyl 3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]propanoate;oxalic acid?
ethyl 3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]propanoate;oxalic acid has a molecular weight of 369.37 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]propanoate;oxalic acid is sourced from PubChem (CID 645599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).