5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid

C14H17NO3 — CID 647180

IUPAC5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ccccc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C14H17NO3/c1-9(2)11-5-3-4-6-12(11)15-8-10(14(17)18)7-13(15)16/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)
InChIKeyFBUFPMCSGREAOI-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.25
Rot. Bonds3

About 5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid

5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 647180) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID647180
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ccccc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C14H17NO3/c1-9(2)11-5-3-4-6-12(11)15-8-10(14(17)18)7-13(15)16/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)
InChIKeyFBUFPMCSGREAOI-UHFFFAOYSA-N
XLogP2.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid (CID 647180) is 5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid is CC(C)c1ccccc1N1CC(C(=O)O)CC1=O.
What is the InChIKey of 5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FBUFPMCSGREAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(2)11-5-3-4-6-12(11)15-8-10(14(17)18)7-13(15)16/h3-6,9-10H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid?
5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 647180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).