ethyl 3-[4-(3-hydroxymorpholin-4-yl)anilino]-3-oxopropanoate

C15H20N2O5 — CID 162356326

IUPACethyl 3-[4-(3-hydroxymorpholin-4-yl)anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccc(N2CCOCC2O)cc1
InChIInChI=1S/C15H20N2O5/c1-2-22-15(20)9-13(18)16-11-3-5-12(6-4-11)17-7-8-21-10-14(17)19/h3-6,14,19H,2,7-10H2,1H3,(H,16,18)
InChIKeyLYQXQAQDRSPQBJ-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.73
Rot. Bonds5

About ethyl 3-[4-(3-hydroxymorpholin-4-yl)anilino]-3-oxopropanoate

ethyl 3-[4-(3-hydroxymorpholin-4-yl)anilino]-3-oxopropanoate (PubChem CID 162356326) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is ethyl 3-[4-(3-hydroxymorpholin-4-yl)anilino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(3-hydroxymorpholin-4-yl)anilino]-3-oxopropanoate
PubChem CID162356326
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Nameethyl 3-[4-(3-hydroxymorpholin-4-yl)anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccc(N2CCOCC2O)cc1
InChIInChI=1S/C15H20N2O5/c1-2-22-15(20)9-13(18)16-11-3-5-12(6-4-11)17-7-8-21-10-14(17)19/h3-6,14,19H,2,7-10H2,1H3,(H,16,18)
InChIKeyLYQXQAQDRSPQBJ-UHFFFAOYSA-N
XLogP0.73
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.73
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(3-hydroxymorpholin-4-yl)anilino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-(3-hydroxymorpholin-4-yl)anilino]-3-oxopropanoate (CID 162356326) is ethyl 3-[4-(3-hydroxymorpholin-4-yl)anilino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-(3-hydroxymorpholin-4-yl)anilino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-(3-hydroxymorpholin-4-yl)anilino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1ccc(N2CCOCC2O)cc1.
What is the InChIKey of ethyl 3-[4-(3-hydroxymorpholin-4-yl)anilino]-3-oxopropanoate?
The InChIKey is LYQXQAQDRSPQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-2-22-15(20)9-13(18)16-11-3-5-12(6-4-11)17-7-8-21-10-14(17)19/h3-6,14,19H,2,7-10H2,1H3,(H,16,18).
What are the key properties of ethyl 3-[4-(3-hydroxymorpholin-4-yl)anilino]-3-oxopropanoate?
ethyl 3-[4-(3-hydroxymorpholin-4-yl)anilino]-3-oxopropanoate has a molecular weight of 308.33 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(3-hydroxymorpholin-4-yl)anilino]-3-oxopropanoate is sourced from PubChem (CID 162356326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).