5-(2,3,5-trifluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid

C12H12F3NO3 — CID 117439774

IUPAC5-(2,3,5-trifluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(F)cc(F)c(F)c1C1CC(C(=O)O)CN1
InChIInChI=1S/C12H12F3NO3/c1-19-11-7(14)3-6(13)10(15)9(11)8-2-5(4-16-8)12(17)18/h3,5,8,16H,2,4H2,1H3,(H,17,18)
InChIKeyZMTCJOQYEVPCGC-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.85
Rot. Bonds3

About 5-(2,3,5-trifluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid

5-(2,3,5-trifluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117439774) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 5-(2,3,5-trifluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,3,5-trifluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117439774
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name5-(2,3,5-trifluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(F)cc(F)c(F)c1C1CC(C(=O)O)CN1
InChIInChI=1S/C12H12F3NO3/c1-19-11-7(14)3-6(13)10(15)9(11)8-2-5(4-16-8)12(17)18/h3,5,8,16H,2,4H2,1H3,(H,17,18)
InChIKeyZMTCJOQYEVPCGC-UHFFFAOYSA-N
XLogP1.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,5-trifluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2,3,5-trifluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 117439774) is 5-(2,3,5-trifluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2,3,5-trifluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2,3,5-trifluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1c(F)cc(F)c(F)c1C1CC(C(=O)O)CN1.
What is the InChIKey of 5-(2,3,5-trifluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZMTCJOQYEVPCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-19-11-7(14)3-6(13)10(15)9(11)8-2-5(4-16-8)12(17)18/h3,5,8,16H,2,4H2,1H3,(H,17,18).
What are the key properties of 5-(2,3,5-trifluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid?
5-(2,3,5-trifluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 275.23 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,5-trifluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117439774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).