4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid

C12H12FNO4 — CID 166790516

IUPAC4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid
SMILESO=C(O)C1CN(C(=O)O)CC1c1ccccc1F
InChIInChI=1S/C12H12FNO4/c13-10-4-2-1-3-7(10)8-5-14(12(17)18)6-9(8)11(15)16/h1-4,8-9H,5-6H2,(H,15,16)(H,17,18)
InChIKeyGQIGKZKSOIWILY-UHFFFAOYSA-N
MW253.23 g/mol
LogP1.60
Rot. Bonds2

About 4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid

4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid (PubChem CID 166790516) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is 4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid
PubChem CID166790516
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid
SMILESO=C(O)C1CN(C(=O)O)CC1c1ccccc1F
InChIInChI=1S/C12H12FNO4/c13-10-4-2-1-3-7(10)8-5-14(12(17)18)6-9(8)11(15)16/h1-4,8-9H,5-6H2,(H,15,16)(H,17,18)
InChIKeyGQIGKZKSOIWILY-UHFFFAOYSA-N
XLogP1.60
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-4-(2-fluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124675442
2-(2-fluorophenyl)-4-oxocyclohexane-1-carboxylic acid
CID 77185254
5-(2-fluorophenyl)-1,1-dioxothiepane-4-carboxylic acid
CID 84813811
3,4-bis[2-(2-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961274
4-(3-bromophenyl)pyrrolidine-1,3-dicarboxylic acid
CID 66655297
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
1-(6,7-dichloro-4H-thieno[3,2-c]chromene-2-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 137370077
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 2762151
1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228026
4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid
CID 135307106
(3R,4R)-4-(2-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51418510
(3R,4S)-4-(2-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 129493649

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid?
The IUPAC name of 4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid (CID 166790516) is 4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid?
The canonical SMILES for 4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid is O=C(O)C1CN(C(=O)O)CC1c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid?
The InChIKey is GQIGKZKSOIWILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c13-10-4-2-1-3-7(10)8-5-14(12(17)18)6-9(8)11(15)16/h1-4,8-9H,5-6H2,(H,15,16)(H,17,18).
What are the key properties of 4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid?
4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid has a molecular weight of 253.23 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 166790516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).