2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)-2-fluoroacetic acid

C8H12FNO3 — CID 130986137

IUPAC2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)-2-fluoroacetic acid
SMILESCC1CN(C(F)C(=O)O)C(=O)C1C
InChIInChI=1S/C8H12FNO3/c1-4-3-10(6(9)8(12)13)7(11)5(4)2/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyQYVPIAOFVZEUDH-UHFFFAOYSA-N
MW189.19 g/mol
LogP0.48
Rot. Bonds2

About 2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)-2-fluoroacetic acid

2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)-2-fluoroacetic acid (PubChem CID 130986137) has the molecular formula C8H12FNO3 and a molecular weight of 189.19 g/mol. Its IUPAC name is 2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)-2-fluoroacetic acid
PubChem CID130986137
Molecular FormulaC8H12FNO3
Molecular Weight189.19 g/mol
Exact Mass189.08
IUPAC Name2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)-2-fluoroacetic acid
SMILESCC1CN(C(F)C(=O)O)C(=O)C1C
InChIInChI=1S/C8H12FNO3/c1-4-3-10(6(9)8(12)13)7(11)5(4)2/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyQYVPIAOFVZEUDH-UHFFFAOYSA-N
XLogP0.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)-2-fluoroacetic acid (CID 130986137) is 2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)-2-fluoroacetic acid is CC1CN(C(F)C(=O)O)C(=O)C1C.
What is the InChIKey of 2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)-2-fluoroacetic acid?
The InChIKey is QYVPIAOFVZEUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO3/c1-4-3-10(6(9)8(12)13)7(11)5(4)2/h4-6H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)-2-fluoroacetic acid?
2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)-2-fluoroacetic acid has a molecular weight of 189.19 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)-2-fluoroacetic acid is sourced from PubChem (CID 130986137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).