tert-butyl 3-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate

C17H20N2O6 — CID 168557898

IUPACtert-butyl 3-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC2=CC(=O)N(CCO)C2=O)c(O)c1
InChIInChI=1S/C17H20N2O6/c1-17(2,3)25-16(24)10-4-5-11(13(21)8-10)18-12-9-14(22)19(6-7-20)15(12)23/h4-5,8-9,18,20-21H,6-7H2,1-3H3
InChIKeyAHGLGKHPNXPIIJ-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.00
Rot. Bonds5

About tert-butyl 3-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate

tert-butyl 3-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate (PubChem CID 168557898) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
PubChem CID168557898
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Nametert-butyl 3-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC2=CC(=O)N(CCO)C2=O)c(O)c1
InChIInChI=1S/C17H20N2O6/c1-17(2,3)25-16(24)10-4-5-11(13(21)8-10)18-12-9-14(22)19(6-7-20)15(12)23/h4-5,8-9,18,20-21H,6-7H2,1-3H3
InChIKeyAHGLGKHPNXPIIJ-UHFFFAOYSA-N
XLogP1.00
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethyl-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556799
diethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzene-1,3-dicarboxylate
CID 168557736
methyl 4-bromo-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168560511
methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
tert-butyl N-[2-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]carbamate
CID 168559660
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzamide
CID 168560554
1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 168560293
methyl 3-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methoxybenzoate
CID 168557897
3-(5-fluoro-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560656
3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556457
methyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate
CID 168557605
4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzamide
CID 168559659

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The IUPAC name of tert-butyl 3-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate (CID 168557898) is tert-butyl 3-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate.
What is the SMILES notation for tert-butyl 3-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The canonical SMILES for tert-butyl 3-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate is CC(C)(C)OC(=O)c1ccc(NC2=CC(=O)N(CCO)C2=O)c(O)c1.
What is the InChIKey of tert-butyl 3-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The InChIKey is AHGLGKHPNXPIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-17(2,3)25-16(24)10-4-5-11(13(21)8-10)18-12-9-14(22)19(6-7-20)15(12)23/h4-5,8-9,18,20-21H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
tert-butyl 3-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate has a molecular weight of 348.36 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate is sourced from PubChem (CID 168557898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).