3-[[(3S)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid

C15H16F2N2O4 — CID 125154283

IUPAC3-[[(3S)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)[C@@H]1CCN(c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C15H16F2N2O4/c1-18(6-5-13(20)21)14(22)10-4-7-19(15(10)23)9-2-3-11(16)12(17)8-9/h2-3,8,10H,4-7H2,1H3,(H,20,21)/t10-/m0/s1
InChIKeyZBDSZIIZKCRGHM-JTQLQIEISA-N
MW326.30 g/mol
LogP1.25
Rot. Bonds5

About 3-[[(3S)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid

3-[[(3S)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid (PubChem CID 125154283) has the molecular formula C15H16F2N2O4 and a molecular weight of 326.30 g/mol. Its IUPAC name is 3-[[(3S)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(3S)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
PubChem CID125154283
Molecular FormulaC15H16F2N2O4
Molecular Weight326.30 g/mol
Exact Mass326.11
IUPAC Name3-[[(3S)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)[C@@H]1CCN(c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C15H16F2N2O4/c1-18(6-5-13(20)21)14(22)10-4-7-19(15(10)23)9-2-3-11(16)12(17)8-9/h2-3,8,10H,4-7H2,1H3,(H,20,21)/t10-/m0/s1
InChIKeyZBDSZIIZKCRGHM-JTQLQIEISA-N
XLogP1.25
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.25
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 3-[[(3S)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[(3S)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid (CID 125154283) is 3-[[(3S)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[(3S)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[(3S)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)[C@@H]1CCN(c2ccc(F)c(F)c2)C1=O.
What is the InChIKey of 3-[[(3S)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid?
The InChIKey is ZBDSZIIZKCRGHM-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16F2N2O4/c1-18(6-5-13(20)21)14(22)10-4-7-19(15(10)23)9-2-3-11(16)12(17)8-9/h2-3,8,10H,4-7H2,1H3,(H,20,21)/t10-/m0/s1.
What are the key properties of 3-[[(3S)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid?
3-[[(3S)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid has a molecular weight of 326.30 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 125154283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).