1-[1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

C17H18F2N2O4 — CID 154864451

IUPAC1-[1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2CCN(c3ccc(F)c(F)c3)C2=O)C1
InChIInChI=1S/C17H18F2N2O4/c1-17(16(24)25)5-7-20(9-17)14(22)11-4-6-21(15(11)23)10-2-3-12(18)13(19)8-10/h2-3,8,11H,4-7,9H2,1H3,(H,24,25)
InChIKeyPUMXLFCJCMDBAF-UHFFFAOYSA-N
MW352.34 g/mol
LogP1.64
Rot. Bonds3

About 1-[1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

1-[1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 154864451) has the molecular formula C17H18F2N2O4 and a molecular weight of 352.34 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID154864451
Molecular FormulaC17H18F2N2O4
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name1-[1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2CCN(c3ccc(F)c(F)c3)C2=O)C1
InChIInChI=1S/C17H18F2N2O4/c1-17(16(24)25)5-7-20(9-17)14(22)11-4-6-21(15(11)23)10-2-3-12(18)13(19)8-10/h2-3,8,11H,4-7,9H2,1H3,(H,24,25)
InChIKeyPUMXLFCJCMDBAF-UHFFFAOYSA-N
XLogP1.64
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 154864451) is 1-[1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C2CCN(c3ccc(F)c(F)c3)C2=O)C1.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is PUMXLFCJCMDBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O4/c1-17(16(24)25)5-7-20(9-17)14(22)11-4-6-21(15(11)23)10-2-3-12(18)13(19)8-10/h2-3,8,11H,4-7,9H2,1H3,(H,24,25).
What are the key properties of 1-[1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 352.34 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154864451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).