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

C12H12FNO4 — CID 69009234

IUPAC4-(3-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid
SMILESO=C(O)C1CN(C(=O)O)CC1c1cccc(F)c1
InChIInChI=1S/C12H12FNO4/c13-8-3-1-2-7(4-8)9-5-14(12(17)18)6-10(9)11(15)16/h1-4,9-10H,5-6H2,(H,15,16)(H,17,18)
InChIKeyUKHRVTVCBMPZLA-UHFFFAOYSA-N
MW253.23 g/mol
LogP1.60
Rot. Bonds2

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

4-(3-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid (PubChem CID 69009234) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is 4-(3-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(3-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid
PubChem CID69009234
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name4-(3-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid
SMILESO=C(O)C1CN(C(=O)O)CC1c1cccc(F)c1
InChIInChI=1S/C12H12FNO4/c13-8-3-1-2-7(4-8)9-5-14(12(17)18)6-10(9)11(15)16/h1-4,9-10H,5-6H2,(H,15,16)(H,17,18)
InChIKeyUKHRVTVCBMPZLA-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

2-Oxo-4-phenylpyrrolidine-3-carboxylic acid
CID 2836868
1-[2-(4-Fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 3159590
3-Pyrrolidinecarboxylic acid, 5-oxo-1-(2-phenylethyl)-
CID 207650
3-(Acetyl-hydroxy-amino)-2-benzyl-propionic acid
CID 44374996
(3S,4R)-2-oxo-4-phenylpyrrolidine-3-carboxylic acid
CID 762603
(3S,4R)-1-(tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 2762094
rac-(3R,4S)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 2762153
1-[(Tert-butoxy)carbonyl]-3-phenylpyrrolidine-3-carboxylic acid
CID 44607703
(3R,4S)-rel-1-(tert-Butoxycarbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 44828612
rac-(3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid
CID 44828633
(+-)-trans-N-Boc-4-phenylpyrrolidine-3-carboxylic acid
CID 45925968
rac-(3R,4R)-1,4-dibenzylpyrrolidine-3-carboxylic acid
CID 57900573

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid?
The IUPAC name of 4-(3-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid (CID 69009234) is 4-(3-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(3-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid?
The canonical SMILES for 4-(3-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid is O=C(O)C1CN(C(=O)O)CC1c1cccc(F)c1.
What is the InChIKey of 4-(3-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid?
The InChIKey is UKHRVTVCBMPZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c13-8-3-1-2-7(4-8)9-5-14(12(17)18)6-10(9)11(15)16/h1-4,9-10H,5-6H2,(H,15,16)(H,17,18).
What are the key properties of 4-(3-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid?
4-(3-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-(3-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 69009234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).