5-(4-carboxy-2,3,5,6-tetrafluorophenyl)pyrrolidine-3-carboxylic acid

C12H9F4NO4 — CID 117492218

IUPAC5-(4-carboxy-2,3,5,6-tetrafluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)c1c(F)c(F)c(C2CC(C(=O)O)CN2)c(F)c1F
InChIInChI=1S/C12H9F4NO4/c13-7-5(4-1-3(2-17-4)11(18)19)8(14)10(16)6(9(7)15)12(20)21/h3-4,17H,1-2H2,(H,18,19)(H,20,21)
InChIKeyXBBHZVSZDIQKLE-UHFFFAOYSA-N
MW307.20 g/mol
LogP1.68
Rot. Bonds3

About 5-(4-carboxy-2,3,5,6-tetrafluorophenyl)pyrrolidine-3-carboxylic acid

5-(4-carboxy-2,3,5,6-tetrafluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117492218) has the molecular formula C12H9F4NO4 and a molecular weight of 307.20 g/mol. Its IUPAC name is 5-(4-carboxy-2,3,5,6-tetrafluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-carboxy-2,3,5,6-tetrafluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID117492218
Molecular FormulaC12H9F4NO4
Molecular Weight307.20 g/mol
Exact Mass307.05
IUPAC Name5-(4-carboxy-2,3,5,6-tetrafluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)c1c(F)c(F)c(C2CC(C(=O)O)CN2)c(F)c1F
InChIInChI=1S/C12H9F4NO4/c13-7-5(4-1-3(2-17-4)11(18)19)8(14)10(16)6(9(7)15)12(20)21/h3-4,17H,1-2H2,(H,18,19)(H,20,21)
InChIKeyXBBHZVSZDIQKLE-UHFFFAOYSA-N
XLogP1.68
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-[(2R)-pyrrolidin-2-yl]benzoic acid
CID 66518735
4-Fluoro-2-(pyrrolidin-2-yl)benzoic acid
CID 66690944
2,6-difluoro-4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]benzoic acid
CID 172828960
2-fluoro-4-[(2S)-pyrrolidin-2-yl]benzoic acid
CID 66518705
2-fluoro-4-[(2R)-pyrrolidin-2-yl]benzoic acid
CID 66518718
2-fluoro-6-[(2S)-pyrrolidin-2-yl]benzoic acid
CID 66518719
(R)-2-Fluoro-6-(pyrrolidin-2-yl)benzoic acid
CID 66518720
4-fluoro-2-[(2S)-pyrrolidin-2-yl]benzoic acid
CID 66518736
(R)-3-Fluoro-4-(pyrrolidin-2-yl)benzoic acid
CID 66518737
3-Fluoro-4-(2S)-2-pyrrolidinylbenzoic acid
CID 66518749
5-fluoro-2-[(2R)-pyrrolidin-2-yl]benzoic acid
CID 66518750
5-fluoro-2-[(2S)-pyrrolidin-2-yl]benzoic acid
CID 66518751

Frequently Asked Questions

What is the IUPAC name of 5-(4-carboxy-2,3,5,6-tetrafluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(4-carboxy-2,3,5,6-tetrafluorophenyl)pyrrolidine-3-carboxylic acid (CID 117492218) is 5-(4-carboxy-2,3,5,6-tetrafluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(4-carboxy-2,3,5,6-tetrafluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(4-carboxy-2,3,5,6-tetrafluorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)c1c(F)c(F)c(C2CC(C(=O)O)CN2)c(F)c1F.
What is the InChIKey of 5-(4-carboxy-2,3,5,6-tetrafluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XBBHZVSZDIQKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4NO4/c13-7-5(4-1-3(2-17-4)11(18)19)8(14)10(16)6(9(7)15)12(20)21/h3-4,17H,1-2H2,(H,18,19)(H,20,21).
What are the key properties of 5-(4-carboxy-2,3,5,6-tetrafluorophenyl)pyrrolidine-3-carboxylic acid?
5-(4-carboxy-2,3,5,6-tetrafluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 307.20 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carboxy-2,3,5,6-tetrafluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117492218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).