1-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C12H12FNO3 — CID 3150861

IUPAC1-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(F)c(N2CC(C(=O)O)CC2=O)c1
InChIInChI=1S/C12H12FNO3/c1-7-2-3-9(13)10(4-7)14-6-8(12(16)17)5-11(14)15/h2-4,8H,5-6H2,1H3,(H,16,17)
InChIKeyQSGKDHFXZIPZLQ-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.57
Rot. Bonds2

About 1-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 3150861) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID3150861
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name1-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(F)c(N2CC(C(=O)O)CC2=O)c1
InChIInChI=1S/C12H12FNO3/c1-7-2-3-9(13)10(4-7)14-6-8(12(16)17)5-11(14)15/h2-4,8H,5-6H2,1H3,(H,16,17)
InChIKeyQSGKDHFXZIPZLQ-UHFFFAOYSA-N
XLogP1.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 3150861) is 1-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid is Cc1ccc(F)c(N2CC(C(=O)O)CC2=O)c1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is QSGKDHFXZIPZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-7-2-3-9(13)10(4-7)14-6-8(12(16)17)5-11(14)15/h2-4,8H,5-6H2,1H3,(H,16,17).
What are the key properties of 1-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 237.23 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 3150861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).