methyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate

C15H15FN2O5 — CID 168557605

IUPACmethyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate
SMILESCOC(=O)c1c(F)ccc(NC2=CC(=O)N(CCO)C2=O)c1C
InChIInChI=1S/C15H15FN2O5/c1-8-10(4-3-9(16)13(8)15(22)23-2)17-11-7-12(20)18(5-6-19)14(11)21/h3-4,7,17,19H,5-6H2,1-2H3
InChIKeySEMDBWHRRQLJRA-UHFFFAOYSA-N
MW322.29 g/mol
LogP0.58
Rot. Bonds5

About methyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate

methyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate (PubChem CID 168557605) has the molecular formula C15H15FN2O5 and a molecular weight of 322.29 g/mol. Its IUPAC name is methyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate
PubChem CID168557605
Molecular FormulaC15H15FN2O5
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC Namemethyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate
SMILESCOC(=O)c1c(F)ccc(NC2=CC(=O)N(CCO)C2=O)c1C
InChIInChI=1S/C15H15FN2O5/c1-8-10(4-3-9(16)13(8)15(22)23-2)17-11-7-12(20)18(5-6-19)14(11)21/h3-4,7,17,19H,5-6H2,1-2H3
InChIKeySEMDBWHRRQLJRA-UHFFFAOYSA-N
XLogP0.58
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
methyl 3-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methoxybenzoate
CID 168557897
methyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate
CID 168557681
[4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate
CID 168557775
ethyl 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate
CID 168559856
N-[2-fluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168560488
3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556457
4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzamide
CID 168559659
methyl 4-bromo-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168560511
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
methyl 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodo-4-methylbenzoate
CID 168556196
3-[3,5-difluoro-4-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557525

Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate?
The IUPAC name of methyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate (CID 168557605) is methyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate is COC(=O)c1c(F)ccc(NC2=CC(=O)N(CCO)C2=O)c1C.
What is the InChIKey of methyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate?
The InChIKey is SEMDBWHRRQLJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O5/c1-8-10(4-3-9(16)13(8)15(22)23-2)17-11-7-12(20)18(5-6-19)14(11)21/h3-4,7,17,19H,5-6H2,1-2H3.
What are the key properties of methyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate?
methyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate has a molecular weight of 322.29 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate is sourced from PubChem (CID 168557605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).