4-fluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid

C8H12FNO3 — CID 166668755

IUPAC4-fluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)N1C(=O)C(F)CC1C(=O)O
InChIInChI=1S/C8H12FNO3/c1-4(2)10-6(8(12)13)3-5(9)7(10)11/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyCCISWISBRVNOSZ-UHFFFAOYSA-N
MW189.19 g/mol
LogP0.42
Rot. Bonds2

About 4-fluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid

4-fluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 166668755) has the molecular formula C8H12FNO3 and a molecular weight of 189.19 g/mol. Its IUPAC name is 4-fluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid
PubChem CID166668755
Molecular FormulaC8H12FNO3
Molecular Weight189.19 g/mol
Exact Mass189.08
IUPAC Name4-fluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)N1C(=O)C(F)CC1C(=O)O
InChIInChI=1S/C8H12FNO3/c1-4(2)10-6(8(12)13)3-5(9)7(10)11/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyCCISWISBRVNOSZ-UHFFFAOYSA-N
XLogP0.42
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 ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-fluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid (CID 166668755) is 4-fluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-fluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid is CC(C)N1C(=O)C(F)CC1C(=O)O.
What is the InChIKey of 4-fluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is CCISWISBRVNOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO3/c1-4(2)10-6(8(12)13)3-5(9)7(10)11/h4-6H,3H2,1-2H3,(H,12,13).
What are the key properties of 4-fluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid?
4-fluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 189.19 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166668755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).