1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H16F5NO3 — CID 122109236

IUPAC1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(N1CCC(C(=O)O)(C(F)(F)F)C1)C1(c2c(F)cccc2F)CCC1
InChIInChI=1S/C17H16F5NO3/c18-10-3-1-4-11(19)12(10)15(5-2-6-15)13(24)23-8-7-16(9-23,14(25)26)17(20,21)22/h1,3-4H,2,5-9H2,(H,25,26)
InChIKeyOQEQLLIZEQQIIZ-UHFFFAOYSA-N
MW377.31 g/mol
LogP3.25
Rot. Bonds3

About 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122109236) has the molecular formula C17H16F5NO3 and a molecular weight of 377.31 g/mol. Its IUPAC name is 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122109236
Molecular FormulaC17H16F5NO3
Molecular Weight377.31 g/mol
Exact Mass377.11
IUPAC Name1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(N1CCC(C(=O)O)(C(F)(F)F)C1)C1(c2c(F)cccc2F)CCC1
InChIInChI=1S/C17H16F5NO3/c18-10-3-1-4-11(19)12(10)15(5-2-6-15)13(24)23-8-7-16(9-23,14(25)26)17(20,21)22/h1,3-4H,2,5-9H2,(H,25,26)
InChIKeyOQEQLLIZEQQIIZ-UHFFFAOYSA-N
XLogP3.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122109236) is 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(N1CCC(C(=O)O)(C(F)(F)F)C1)C1(c2c(F)cccc2F)CCC1.
What is the InChIKey of 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OQEQLLIZEQQIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5NO3/c18-10-3-1-4-11(19)12(10)15(5-2-6-15)13(24)23-8-7-16(9-23,14(25)26)17(20,21)22/h1,3-4H,2,5-9H2,(H,25,26).
What are the key properties of 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 377.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122109236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).