2-(cyanomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid

C8H9F3N2O2 — CID 118498517

IUPAC2-(cyanomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid
SMILESN#CCC1CC(C(F)(F)F)CN1C(=O)O
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)5-3-6(1-2-12)13(4-5)7(14)15/h5-6H,1,3-4H2,(H,14,15)
InChIKeyZLLIAYRQYJSNKP-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.83
Rot. Bonds1

About 2-(cyanomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid

2-(cyanomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid (PubChem CID 118498517) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 2-(cyanomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(cyanomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid
PubChem CID118498517
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name2-(cyanomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid
SMILESN#CCC1CC(C(F)(F)F)CN1C(=O)O
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)5-3-6(1-2-12)13(4-5)7(14)15/h5-6H,1,3-4H2,(H,14,15)
InChIKeyZLLIAYRQYJSNKP-UHFFFAOYSA-N
XLogP1.83
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Cyano-4,4-difluoropyrrolidine-1-carboxylic acid
CID 21899536
(2S)-2-cyano-4,4-difluoropyrrolidine-1-carboxylic acid
CID 68530588
2-(Cyanomethyl)-4,4-difluoropyrrolidine-1-carboxylic acid
CID 89853049
(2R,4R)-2-(cyanomethyl)-4-fluoropyrrolidine-1-carboxylic acid
CID 126615789
4-(Cyanomethyl)-3,3-difluoropyrrolidine-1-carboxylic acid
CID 169756921
(4S)-4-(cyanomethyl)-3,3-difluoropyrrolidine-1-carboxylic acid
CID 169757105
2,3,3,4,4,5-Hexafluoro-2-propan-2-ylpyrrolidine-1-carboxylic acid
CID 153920494
(2R)-4-cyano-2-methylpyrrolidine-1-carboxylic acid
CID 91245077
(2S)-4-(cyanomethyl)-2-methylpyrrolidine-1-carboxylic acid
CID 139490666
3-[(2S)-2-cyanopropyl]pyrrolidine-1-carboxylic acid
CID 155144937
(2S,4S)-4-cyano-2-methylpyrrolidine-1-carboxylic acid
CID 155269045
(2S,4R)-4-cyano-2-methylpyrrolidine-1-carboxylic acid
CID 169746833

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(cyanomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid (CID 118498517) is 2-(cyanomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(cyanomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(cyanomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid is N#CCC1CC(C(F)(F)F)CN1C(=O)O.
What is the InChIKey of 2-(cyanomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is ZLLIAYRQYJSNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c9-8(10,11)5-3-6(1-2-12)13(4-5)7(14)15/h5-6H,1,3-4H2,(H,14,15).
What are the key properties of 2-(cyanomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid?
2-(cyanomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 222.17 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118498517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).