diethyl 2-[(3-hydroxyanilino)methyl]propanedioate

C14H19NO5 — CID 71327105

IUPACdiethyl 2-[(3-hydroxyanilino)methyl]propanedioate
SMILESCCOC(=O)C(CNc1cccc(O)c1)C(=O)OCC
InChIInChI=1S/C14H19NO5/c1-3-19-13(17)12(14(18)20-4-2)9-15-10-6-5-7-11(16)8-10/h5-8,12,15-16H,3-4,9H2,1-2H3
InChIKeyKDAFSWYSLGICMP-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.55
Rot. Bonds7

About diethyl 2-[(3-hydroxyanilino)methyl]propanedioate

diethyl 2-[(3-hydroxyanilino)methyl]propanedioate (PubChem CID 71327105) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is diethyl 2-[(3-hydroxyanilino)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-hydroxyanilino)methyl]propanedioate
PubChem CID71327105
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namediethyl 2-[(3-hydroxyanilino)methyl]propanedioate
SMILESCCOC(=O)C(CNc1cccc(O)c1)C(=O)OCC
InChIInChI=1S/C14H19NO5/c1-3-19-13(17)12(14(18)20-4-2)9-15-10-6-5-7-11(16)8-10/h5-8,12,15-16H,3-4,9H2,1-2H3
InChIKeyKDAFSWYSLGICMP-UHFFFAOYSA-N
XLogP1.55
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-hydroxyanilino)acetate
CID 22630327
diethyl 2-[(4-ethoxyanilino)methyl]propanedioate
CID 10244822
3-(ethylamino)phenol
CID 578991
diethyl 2-[1-(3-hydroxyanilino)ethylidene]propanedioate
CID 21235052
benzene-1,3-diol;ethyl acetate
CID 175540003
2-(3-hydroxyanilino)acetohydrazide
CID 132888164
ethyl N-[3-(2,3-dihydroxypropylamino)phenyl]carbamate
CID 168597581
ethyl 3-hydroxy-4-(3-iodoanilino)butanoate
CID 103236703
ethyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate
CID 54017853
tert-butyl 2-(3-hydroxyanilino)acetate
CID 68777039
2-ethoxy-N-(3-hydroxyphenyl)acetamide
CID 28780663
ethyl 3-(3-hydroxyphenyl)-2-methylbutanoate
CID 71083668

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-hydroxyanilino)methyl]propanedioate?
The IUPAC name of diethyl 2-[(3-hydroxyanilino)methyl]propanedioate (CID 71327105) is diethyl 2-[(3-hydroxyanilino)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(3-hydroxyanilino)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(3-hydroxyanilino)methyl]propanedioate is CCOC(=O)C(CNc1cccc(O)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-hydroxyanilino)methyl]propanedioate?
The InChIKey is KDAFSWYSLGICMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-3-19-13(17)12(14(18)20-4-2)9-15-10-6-5-7-11(16)8-10/h5-8,12,15-16H,3-4,9H2,1-2H3.
What are the key properties of diethyl 2-[(3-hydroxyanilino)methyl]propanedioate?
diethyl 2-[(3-hydroxyanilino)methyl]propanedioate has a molecular weight of 281.31 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-hydroxyanilino)methyl]propanedioate is sourced from PubChem (CID 71327105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).