4-methoxy-1-(3-phenylprop-2-ynoyl)pyrrolidine-2-carboxylic acid

C15H15NO4 — CID 24708728

IUPAC4-methoxy-1-(3-phenylprop-2-ynoyl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)C#Cc2ccccc2)C1
InChIInChI=1S/C15H15NO4/c1-20-12-9-13(15(18)19)16(10-12)14(17)8-7-11-5-3-2-4-6-11/h2-6,12-13H,9-10H2,1H3,(H,18,19)
InChIKeyQFEWVNZCUFMXLU-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.74
Rot. Bonds2

About 4-methoxy-1-(3-phenylprop-2-ynoyl)pyrrolidine-2-carboxylic acid

4-methoxy-1-(3-phenylprop-2-ynoyl)pyrrolidine-2-carboxylic acid (PubChem CID 24708728) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-methoxy-1-(3-phenylprop-2-ynoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-(3-phenylprop-2-ynoyl)pyrrolidine-2-carboxylic acid
PubChem CID24708728
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name4-methoxy-1-(3-phenylprop-2-ynoyl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)C#Cc2ccccc2)C1
InChIInChI=1S/C15H15NO4/c1-20-12-9-13(15(18)19)16(10-12)14(17)8-7-11-5-3-2-4-6-11/h2-6,12-13H,9-10H2,1H3,(H,18,19)
InChIKeyQFEWVNZCUFMXLU-UHFFFAOYSA-N
XLogP0.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(3-phenylprop-2-ynoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methoxy-1-(3-phenylprop-2-ynoyl)pyrrolidine-2-carboxylic acid (CID 24708728) is 4-methoxy-1-(3-phenylprop-2-ynoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-(3-phenylprop-2-ynoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methoxy-1-(3-phenylprop-2-ynoyl)pyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)C#Cc2ccccc2)C1.
What is the InChIKey of 4-methoxy-1-(3-phenylprop-2-ynoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QFEWVNZCUFMXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-20-12-9-13(15(18)19)16(10-12)14(17)8-7-11-5-3-2-4-6-11/h2-6,12-13H,9-10H2,1H3,(H,18,19).
What are the key properties of 4-methoxy-1-(3-phenylprop-2-ynoyl)pyrrolidine-2-carboxylic acid?
4-methoxy-1-(3-phenylprop-2-ynoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(3-phenylprop-2-ynoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 24708728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).