1-[1-(2-hydroxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H16F3NO3 — CID 65060864

IUPAC1-[1-(2-hydroxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(c1ccccc1O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C14H16F3NO3/c1-9(10-4-2-3-5-11(10)19)18-7-6-13(8-18,12(20)21)14(15,16)17/h2-5,9,19H,6-8H2,1H3,(H,20,21)
InChIKeySFLBAHLBROLCLF-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.79
Rot. Bonds3

About 1-[1-(2-hydroxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[1-(2-hydroxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65060864) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 1-[1-(2-hydroxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-hydroxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65060864
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name1-[1-(2-hydroxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(c1ccccc1O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C14H16F3NO3/c1-9(10-4-2-3-5-11(10)19)18-7-6-13(8-18,12(20)21)14(15,16)17/h2-5,9,19H,6-8H2,1H3,(H,20,21)
InChIKeySFLBAHLBROLCLF-UHFFFAOYSA-N
XLogP2.79
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-hydroxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2-hydroxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65060864) is 1-[1-(2-hydroxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-hydroxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-hydroxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(c1ccccc1O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[1-(2-hydroxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SFLBAHLBROLCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-9(10-4-2-3-5-11(10)19)18-7-6-13(8-18,12(20)21)14(15,16)17/h2-5,9,19H,6-8H2,1H3,(H,20,21).
What are the key properties of 1-[1-(2-hydroxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[1-(2-hydroxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-hydroxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65060864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).