[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate

C16H17NO3 — CID 2424351

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)OCC(=O)c2ccc[nH]2)cc1C
InChIInChI=1S/C16H17NO3/c1-11-5-6-13(8-12(11)2)9-16(19)20-10-15(18)14-4-3-7-17-14/h3-8,17H,9-10H2,1-2H3
InChIKeyHUQWTLORDJRYBK-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.60
Rot. Bonds5

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate (PubChem CID 2424351) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate
PubChem CID2424351
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)OCC(=O)c2ccc[nH]2)cc1C
InChIInChI=1S/C16H17NO3/c1-11-5-6-13(8-12(11)2)9-16(19)20-10-15(18)14-4-3-7-17-14/h3-8,17H,9-10H2,1-2H3
InChIKeyHUQWTLORDJRYBK-UHFFFAOYSA-N
XLogP2.60
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate (CID 2424351) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate is Cc1ccc(CC(=O)OCC(=O)c2ccc[nH]2)cc1C.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate?
The InChIKey is HUQWTLORDJRYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-5-6-13(8-12(11)2)9-16(19)20-10-15(18)14-4-3-7-17-14/h3-8,17H,9-10H2,1-2H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate has a molecular weight of 271.32 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4-dimethylphenyl)acetate is sourced from PubChem (CID 2424351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).