ethyl 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate

C16H18N2O5 — CID 168559856

IUPACethyl 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC2=CC(=O)N(CCO)C2=O)c1C
InChIInChI=1S/C16H18N2O5/c1-3-23-16(22)11-5-4-6-12(10(11)2)17-13-9-14(20)18(7-8-19)15(13)21/h4-6,9,17,19H,3,7-8H2,1-2H3
InChIKeyYXDXNAZBQRPBRA-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.83
Rot. Bonds6

About ethyl 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate

ethyl 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate (PubChem CID 168559856) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is ethyl 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate
PubChem CID168559856
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Nameethyl 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC2=CC(=O)N(CCO)C2=O)c1C
InChIInChI=1S/C16H18N2O5/c1-3-23-16(22)11-5-4-6-12(10(11)2)17-13-9-14(20)18(7-8-19)15(13)21/h4-6,9,17,19H,3,7-8H2,1-2H3
InChIKeyYXDXNAZBQRPBRA-UHFFFAOYSA-N
XLogP0.83
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate?
The IUPAC name of ethyl 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate (CID 168559856) is ethyl 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate is CCOC(=O)c1cccc(NC2=CC(=O)N(CCO)C2=O)c1C.
What is the InChIKey of ethyl 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate?
The InChIKey is YXDXNAZBQRPBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-3-23-16(22)11-5-4-6-12(10(11)2)17-13-9-14(20)18(7-8-19)15(13)21/h4-6,9,17,19H,3,7-8H2,1-2H3.
What are the key properties of ethyl 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate?
ethyl 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate has a molecular weight of 318.33 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate is sourced from PubChem (CID 168559856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).