3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid

C13H14F3NO4 — CID 175135334

IUPAC3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2ccc(C(F)(F)F)cc2CO)C1
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)9-1-2-11(8(5-9)7-18)21-10-3-4-17(6-10)12(19)20/h1-2,5,10,18H,3-4,6-7H2,(H,19,20)
InChIKeyPDFPQTDPFDSLJA-UHFFFAOYSA-N
MW305.25 g/mol
LogP2.33
Rot. Bonds3

About 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid

3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid (PubChem CID 175135334) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
PubChem CID175135334
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2ccc(C(F)(F)F)cc2CO)C1
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)9-1-2-11(8(5-9)7-18)21-10-3-4-17(6-10)12(19)20/h1-2,5,10,18H,3-4,6-7H2,(H,19,20)
InChIKeyPDFPQTDPFDSLJA-UHFFFAOYSA-N
XLogP2.33
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309
(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 68978029
3-[2-[(3S)-3-methylmorpholine-4-carbonyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175141087
(3R)-3-[4-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid
CID 175134415
tert-butyl (3S)-3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 126674607
(3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid
CID 87429333
4-cyclopropyloxy-3-(hydroxymethyl)benzoic acid;ethane
CID 144796211
3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid
CID 131964994
2-amino-1-[4-[2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 66591546
4-[1-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-yl]piperidine-1-carboxylic acid
CID 175427329
2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
CID 117054478
pyrimidin-2-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100738519

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid (CID 175135334) is 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(Oc2ccc(C(F)(F)F)cc2CO)C1.
What is the InChIKey of 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid?
The InChIKey is PDFPQTDPFDSLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c14-13(15,16)9-1-2-11(8(5-9)7-18)21-10-3-4-17(6-10)12(19)20/h1-2,5,10,18H,3-4,6-7H2,(H,19,20).
What are the key properties of 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid?
3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid has a molecular weight of 305.25 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175135334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).