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

C19H24N2O6 — CID 54698233

IUPACtert-butyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate
SMILESCON(Cc1ccc(C(=O)OC(C)(C)C)cc1)C(=O)C1=C(O)C(=O)N(C)C1
InChIInChI=1S/C19H24N2O6/c1-19(2,3)27-18(25)13-8-6-12(7-9-13)10-21(26-5)16(23)14-11-20(4)17(24)15(14)22/h6-9,22H,10-11H2,1-5H3
InChIKeyGJNGBVANNQCCGC-UHFFFAOYSA-N
MW376.41 g/mol
LogP1.82
Rot. Bonds5

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

tert-butyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate (PubChem CID 54698233) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is tert-butyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate
PubChem CID54698233
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Nametert-butyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate
SMILESCON(Cc1ccc(C(=O)OC(C)(C)C)cc1)C(=O)C1=C(O)C(=O)N(C)C1
InChIInChI=1S/C19H24N2O6/c1-19(2,3)27-18(25)13-8-6-12(7-9-13)10-21(26-5)16(23)14-11-20(4)17(24)15(14)22/h6-9,22H,10-11H2,1-5H3
InChIKeyGJNGBVANNQCCGC-UHFFFAOYSA-N
XLogP1.82
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.82
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 tert-butyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate (CID 54698233) is tert-butyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate is CON(Cc1ccc(C(=O)OC(C)(C)C)cc1)C(=O)C1=C(O)C(=O)N(C)C1.
What is the InChIKey of tert-butyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate?
The InChIKey is GJNGBVANNQCCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-19(2,3)27-18(25)13-8-6-12(7-9-13)10-21(26-5)16(23)14-11-20(4)17(24)15(14)22/h6-9,22H,10-11H2,1-5H3.
What are the key properties of tert-butyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate?
tert-butyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate has a molecular weight of 376.41 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxyamino]methyl]benzoate is sourced from PubChem (CID 54698233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).