methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C16H20N2O5 — CID 168565831

IUPACmethyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C)c(C)c2O)C(=O)N(CCO)C1
InChIInChI=1S/C16H20N2O5/c1-9-4-5-12(14(20)10(9)2)17-13-11(16(22)23-3)8-18(6-7-19)15(13)21/h4-5,17,19-20H,6-8H2,1-3H3
InChIKeyDFFZWAGQHYCFST-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.68
Rot. Bonds5

About methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168565831) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168565831
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Namemethyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C)c(C)c2O)C(=O)N(CCO)C1
InChIInChI=1S/C16H20N2O5/c1-9-4-5-12(14(20)10(9)2)17-13-11(16(22)23-3)8-18(6-7-19)15(13)21/h4-5,17,19-20H,6-8H2,1-3H3
InChIKeyDFFZWAGQHYCFST-UHFFFAOYSA-N
XLogP0.68
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168565831) is methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(C)c(C)c2O)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is DFFZWAGQHYCFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-9-4-5-12(14(20)10(9)2)17-13-11(16(22)23-3)8-18(6-7-19)15(13)21/h4-5,17,19-20H,6-8H2,1-3H3.
What are the key properties of methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168565831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).