methyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate

C16H18N2O6 — CID 54698232

IUPACmethyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(OC)C(=O)C2=C(O)C(=O)N(C)C2)cc1
InChIInChI=1S/C16H18N2O6/c1-17-9-12(13(19)15(17)21)14(20)18(24-3)8-10-4-6-11(7-5-10)16(22)23-2/h4-7,19H,8-9H2,1-3H3
InChIKeyGJPKYQZDAXKUDM-UHFFFAOYSA-N
MW334.33 g/mol
LogP0.65
Rot. Bonds5

About methyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate

methyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate (PubChem CID 54698232) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is methyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate
PubChem CID54698232
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Namemethyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(OC)C(=O)C2=C(O)C(=O)N(C)C2)cc1
InChIInChI=1S/C16H18N2O6/c1-17-9-12(13(19)15(17)21)14(20)18(24-3)8-10-4-6-11(7-5-10)16(22)23-2/h4-7,19H,8-9H2,1-3H3
InChIKeyGJPKYQZDAXKUDM-UHFFFAOYSA-N
XLogP0.65
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate (CID 54698232) is methyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate is COC(=O)c1ccc(CN(OC)C(=O)C2=C(O)C(=O)N(C)C2)cc1.
What is the InChIKey of methyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate?
The InChIKey is GJPKYQZDAXKUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-17-9-12(13(19)15(17)21)14(20)18(24-3)8-10-4-6-11(7-5-10)16(22)23-2/h4-7,19H,8-9H2,1-3H3.
What are the key properties of methyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate?
methyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate has a molecular weight of 334.33 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate is sourced from PubChem (CID 54698232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).