4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]morpholine-3-carboxamide

C13H16N2O5 — CID 83096573

IUPAC4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]morpholine-3-carboxamide
SMILESNC(=O)C1COCCN1CC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H16N2O5/c14-13(19)9-7-20-4-3-15(9)6-12(18)8-1-2-10(16)11(17)5-8/h1-2,5,9,16-17H,3-4,6-7H2,(H2,14,19)
InChIKeyIXFDZUZKFMYNCK-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.53
Rot. Bonds4

About 4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]morpholine-3-carboxamide

4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]morpholine-3-carboxamide (PubChem CID 83096573) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]morpholine-3-carboxamide
PubChem CID83096573
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]morpholine-3-carboxamide
SMILESNC(=O)C1COCCN1CC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H16N2O5/c14-13(19)9-7-20-4-3-15(9)6-12(18)8-1-2-10(16)11(17)5-8/h1-2,5,9,16-17H,3-4,6-7H2,(H2,14,19)
InChIKeyIXFDZUZKFMYNCK-UHFFFAOYSA-N
XLogP-0.53
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]morpholine-3-carboxamide?
The IUPAC name of 4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]morpholine-3-carboxamide (CID 83096573) is 4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]morpholine-3-carboxamide.
What is the SMILES notation for 4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]morpholine-3-carboxamide?
The canonical SMILES for 4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]morpholine-3-carboxamide is NC(=O)C1COCCN1CC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]morpholine-3-carboxamide?
The InChIKey is IXFDZUZKFMYNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c14-13(19)9-7-20-4-3-15(9)6-12(18)8-1-2-10(16)11(17)5-8/h1-2,5,9,16-17H,3-4,6-7H2,(H2,14,19).
What are the key properties of 4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]morpholine-3-carboxamide?
4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]morpholine-3-carboxamide has a molecular weight of 280.28 g/mol, XLogP of -0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]morpholine-3-carboxamide is sourced from PubChem (CID 83096573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).