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

C15H17NO4 — CID 54737681

IUPACpropyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C15H17NO4/c1-2-8-20-15(19)12-10-16(14(18)13(12)17)9-11-6-4-3-5-7-11/h3-7,17H,2,8-10H2,1H3
InChIKeyKRXHQLRJDOQTHS-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.79
Rot. Bonds5

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

propyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 54737681) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is propyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID54737681
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namepropyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C15H17NO4/c1-2-8-20-15(19)12-10-16(14(18)13(12)17)9-11-6-4-3-5-7-11/h3-7,17H,2,8-10H2,1H3
InChIKeyKRXHQLRJDOQTHS-UHFFFAOYSA-N
XLogP1.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of propyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (CID 54737681) is propyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for propyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for propyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is CCCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1.
What is the InChIKey of propyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is KRXHQLRJDOQTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-2-8-20-15(19)12-10-16(14(18)13(12)17)9-11-6-4-3-5-7-11/h3-7,17H,2,8-10H2,1H3.
What are the key properties of propyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
propyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54737681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).