2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid

C16H19FN2O4 — CID 118759218

IUPAC2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid
SMILESCN(C)CCN1C(=O)CC(CC(=O)O)(c2cccc(F)c2)C1=O
InChIInChI=1S/C16H19FN2O4/c1-18(2)6-7-19-13(20)9-16(15(19)23,10-14(21)22)11-4-3-5-12(17)8-11/h3-5,8H,6-7,9-10H2,1-2H3,(H,21,22)
InChIKeyYTFRAJLAOHYRQJ-UHFFFAOYSA-N
MW322.34 g/mol
LogP0.86
Rot. Bonds6

About 2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid

2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid (PubChem CID 118759218) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid
PubChem CID118759218
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Name2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid
SMILESCN(C)CCN1C(=O)CC(CC(=O)O)(c2cccc(F)c2)C1=O
InChIInChI=1S/C16H19FN2O4/c1-18(2)6-7-19-13(20)9-16(15(19)23,10-14(21)22)11-4-3-5-12(17)8-11/h3-5,8H,6-7,9-10H2,1-2H3,(H,21,22)
InChIKeyYTFRAJLAOHYRQJ-UHFFFAOYSA-N
XLogP0.86
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid (CID 118759218) is 2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid is CN(C)CCN1C(=O)CC(CC(=O)O)(c2cccc(F)c2)C1=O.
What is the InChIKey of 2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid?
The InChIKey is YTFRAJLAOHYRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O4/c1-18(2)6-7-19-13(20)9-16(15(19)23,10-14(21)22)11-4-3-5-12(17)8-11/h3-5,8H,6-7,9-10H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid?
2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid has a molecular weight of 322.34 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118759218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).