methyl 2-benzyl-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate

C14H15NO4 — CID 139214082

IUPACmethyl 2-benzyl-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(O)C(Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C14H15NO4/c1-15-10(8-9-6-4-3-5-7-9)12(16)11(13(15)17)14(18)19-2/h3-7,10,16H,8H2,1-2H3
InChIKeyPAMJOZAKAMILAD-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.05
Rot. Bonds3

About methyl 2-benzyl-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate

methyl 2-benzyl-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate (PubChem CID 139214082) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 2-benzyl-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate
PubChem CID139214082
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl 2-benzyl-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(O)C(Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C14H15NO4/c1-15-10(8-9-6-4-3-5-7-9)12(16)11(13(15)17)14(18)19-2/h3-7,10,16H,8H2,1-2H3
InChIKeyPAMJOZAKAMILAD-UHFFFAOYSA-N
XLogP1.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate?
The IUPAC name of methyl 2-benzyl-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate (CID 139214082) is methyl 2-benzyl-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 2-benzyl-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 2-benzyl-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate is COC(=O)C1=C(O)C(Cc2ccccc2)N(C)C1=O.
What is the InChIKey of methyl 2-benzyl-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate?
The InChIKey is PAMJOZAKAMILAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-15-10(8-9-6-4-3-5-7-9)12(16)11(13(15)17)14(18)19-2/h3-7,10,16H,8H2,1-2H3.
What are the key properties of methyl 2-benzyl-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate?
methyl 2-benzyl-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate is sourced from PubChem (CID 139214082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).