methyl 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate

C16H19NO2 — CID 4675768

IUPACmethyl 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)n1c(C)ccc1C
InChIInChI=1S/C16H19NO2/c1-12-9-10-13(2)17(12)15(16(18)19-3)11-14-7-5-4-6-8-14/h4-10,15H,11H2,1-3H3
InChIKeyXRQWRPSHFVJIPT-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.06
Rot. Bonds4

About methyl 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate

methyl 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate (PubChem CID 4675768) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate
PubChem CID4675768
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namemethyl 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)n1c(C)ccc1C
InChIInChI=1S/C16H19NO2/c1-12-9-10-13(2)17(12)15(16(18)19-3)11-14-7-5-4-6-8-14/h4-10,15H,11H2,1-3H3
InChIKeyXRQWRPSHFVJIPT-UHFFFAOYSA-N
XLogP3.06
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate?
The IUPAC name of methyl 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate (CID 4675768) is methyl 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)n1c(C)ccc1C.
What is the InChIKey of methyl 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate?
The InChIKey is XRQWRPSHFVJIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-12-9-10-13(2)17(12)15(16(18)19-3)11-14-7-5-4-6-8-14/h4-10,15H,11H2,1-3H3.
What are the key properties of methyl 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate?
methyl 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate has a molecular weight of 257.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate is sourced from PubChem (CID 4675768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).