ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-hydroxypropanoate

C16H19NO7 — CID 57388142

IUPACethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-hydroxypropanoate
SMILESCCOC(=O)C(CO)N1C(=O)CC(Cc2ccc(O)cc2O)C1=O
InChIInChI=1S/C16H19NO7/c1-2-24-16(23)12(8-18)17-14(21)6-10(15(17)22)5-9-3-4-11(19)7-13(9)20/h3-4,7,10,12,18-20H,2,5-6,8H2,1H3
InChIKeyXCGFXDYWLFGVHK-UHFFFAOYSA-N
MW337.33 g/mol
LogP-0.06
Rot. Bonds6

About ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-hydroxypropanoate

ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-hydroxypropanoate (PubChem CID 57388142) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-hydroxypropanoate
PubChem CID57388142
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Nameethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-hydroxypropanoate
SMILESCCOC(=O)C(CO)N1C(=O)CC(Cc2ccc(O)cc2O)C1=O
InChIInChI=1S/C16H19NO7/c1-2-24-16(23)12(8-18)17-14(21)6-10(15(17)22)5-9-3-4-11(19)7-13(9)20/h3-4,7,10,12,18-20H,2,5-6,8H2,1H3
InChIKeyXCGFXDYWLFGVHK-UHFFFAOYSA-N
XLogP-0.06
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-hydroxypropanoate?
The IUPAC name of ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-hydroxypropanoate (CID 57388142) is ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-hydroxypropanoate.
What is the SMILES notation for ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-hydroxypropanoate?
The canonical SMILES for ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-hydroxypropanoate is CCOC(=O)C(CO)N1C(=O)CC(Cc2ccc(O)cc2O)C1=O.
What is the InChIKey of ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-hydroxypropanoate?
The InChIKey is XCGFXDYWLFGVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO7/c1-2-24-16(23)12(8-18)17-14(21)6-10(15(17)22)5-9-3-4-11(19)7-13(9)20/h3-4,7,10,12,18-20H,2,5-6,8H2,1H3.
What are the key properties of ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-hydroxypropanoate?
ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-hydroxypropanoate has a molecular weight of 337.33 g/mol, XLogP of -0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-hydroxypropanoate is sourced from PubChem (CID 57388142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).