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

C16H19NO4 — CID 54691691

IUPACtert-butyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C16H19NO4/c1-16(2,3)21-15(20)12-10-17(14(19)13(12)18)9-11-7-5-4-6-8-11/h4-8,18H,9-10H2,1-3H3
InChIKeyIJRLKRNPSPIGOK-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.18
Rot. Bonds3

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

tert-butyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 54691691) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is tert-butyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID54691691
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nametert-butyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C16H19NO4/c1-16(2,3)21-15(20)12-10-17(14(19)13(12)18)9-11-7-5-4-6-8-11/h4-8,18H,9-10H2,1-3H3
InChIKeyIJRLKRNPSPIGOK-UHFFFAOYSA-N
XLogP2.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (CID 54691691) is tert-butyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is CC(C)(C)OC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1.
What is the InChIKey of tert-butyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is IJRLKRNPSPIGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(2,3)21-15(20)12-10-17(14(19)13(12)18)9-11-7-5-4-6-8-11/h4-8,18H,9-10H2,1-3H3.
What are the key properties of tert-butyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
tert-butyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54691691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).