methyl 1-benzyl-4-hydroxy-2,5-dihydropyrrole-3-carboxylate

C13H15NO3 — CID 91825963

IUPACmethyl 1-benzyl-4-hydroxy-2,5-dihydropyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)CN(Cc2ccccc2)C1
InChIInChI=1S/C13H15NO3/c1-17-13(16)11-8-14(9-12(11)15)7-10-5-3-2-4-6-10/h2-6,15H,7-9H2,1H3
InChIKeyLDAJUXIYLHYVAL-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.49
Rot. Bonds3

About methyl 1-benzyl-4-hydroxy-2,5-dihydropyrrole-3-carboxylate

methyl 1-benzyl-4-hydroxy-2,5-dihydropyrrole-3-carboxylate (PubChem CID 91825963) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 1-benzyl-4-hydroxy-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-hydroxy-2,5-dihydropyrrole-3-carboxylate
PubChem CID91825963
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 1-benzyl-4-hydroxy-2,5-dihydropyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)CN(Cc2ccccc2)C1
InChIInChI=1S/C13H15NO3/c1-17-13(16)11-8-14(9-12(11)15)7-10-5-3-2-4-6-10/h2-6,15H,7-9H2,1H3
InChIKeyLDAJUXIYLHYVAL-UHFFFAOYSA-N
XLogP1.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-hydroxy-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of methyl 1-benzyl-4-hydroxy-2,5-dihydropyrrole-3-carboxylate (CID 91825963) is methyl 1-benzyl-4-hydroxy-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-hydroxy-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-hydroxy-2,5-dihydropyrrole-3-carboxylate is COC(=O)C1=C(O)CN(Cc2ccccc2)C1.
What is the InChIKey of methyl 1-benzyl-4-hydroxy-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is LDAJUXIYLHYVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-17-13(16)11-8-14(9-12(11)15)7-10-5-3-2-4-6-10/h2-6,15H,7-9H2,1H3.
What are the key properties of methyl 1-benzyl-4-hydroxy-2,5-dihydropyrrole-3-carboxylate?
methyl 1-benzyl-4-hydroxy-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-hydroxy-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 91825963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).