methyl 3-acetamido-4-phenyl-1H-pyrrole-2-carboxylate

C14H14N2O3 — CID 95915732

IUPACmethyl 3-acetamido-4-phenyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(-c2ccccc2)c1NC(C)=O
InChIInChI=1S/C14H14N2O3/c1-9(17)16-12-11(10-6-4-3-5-7-10)8-15-13(12)14(18)19-2/h3-8,15H,1-2H3,(H,16,17)
InChIKeySZLYILVJGTYMGJ-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.43
Rot. Bonds3

About methyl 3-acetamido-4-phenyl-1H-pyrrole-2-carboxylate

methyl 3-acetamido-4-phenyl-1H-pyrrole-2-carboxylate (PubChem CID 95915732) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is methyl 3-acetamido-4-phenyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-4-phenyl-1H-pyrrole-2-carboxylate
PubChem CID95915732
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Namemethyl 3-acetamido-4-phenyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(-c2ccccc2)c1NC(C)=O
InChIInChI=1S/C14H14N2O3/c1-9(17)16-12-11(10-6-4-3-5-7-10)8-15-13(12)14(18)19-2/h3-8,15H,1-2H3,(H,16,17)
InChIKeySZLYILVJGTYMGJ-UHFFFAOYSA-N
XLogP2.43
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-4-phenyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-acetamido-4-phenyl-1H-pyrrole-2-carboxylate (CID 95915732) is methyl 3-acetamido-4-phenyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-acetamido-4-phenyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-acetamido-4-phenyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]cc(-c2ccccc2)c1NC(C)=O.
What is the InChIKey of methyl 3-acetamido-4-phenyl-1H-pyrrole-2-carboxylate?
The InChIKey is SZLYILVJGTYMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-9(17)16-12-11(10-6-4-3-5-7-10)8-15-13(12)14(18)19-2/h3-8,15H,1-2H3,(H,16,17).
What are the key properties of methyl 3-acetamido-4-phenyl-1H-pyrrole-2-carboxylate?
methyl 3-acetamido-4-phenyl-1H-pyrrole-2-carboxylate has a molecular weight of 258.28 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-4-phenyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 95915732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).