(2S,4S)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid

C8H10F3NO3 — CID 130192292

IUPAC(2S,4S)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)N1C[C@@H](C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C8H10F3NO3/c1-4(13)12-3-5(8(9,10)11)2-6(12)7(14)15/h5-6H,2-3H2,1H3,(H,14,15)/t5-,6-/m0/s1
InChIKeyCPNZYZJGXGVLNW-WDSKDSINSA-N
MW225.17 g/mol
LogP0.87
Rot. Bonds1

About (2S,4S)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid

(2S,4S)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid (PubChem CID 130192292) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is (2S,4S)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
PubChem CID130192292
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Name(2S,4S)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)N1C[C@@H](C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C8H10F3NO3/c1-4(13)12-3-5(8(9,10)11)2-6(12)7(14)15/h5-6H,2-3H2,1H3,(H,14,15)/t5-,6-/m0/s1
InChIKeyCPNZYZJGXGVLNW-WDSKDSINSA-N
XLogP0.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid (CID 130192292) is (2S,4S)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid is CC(=O)N1C[C@@H](C(F)(F)F)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is CPNZYZJGXGVLNW-WDSKDSINSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-4(13)12-3-5(8(9,10)11)2-6(12)7(14)15/h5-6H,2-3H2,1H3,(H,14,15)/t5-,6-/m0/s1.
What are the key properties of (2S,4S)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 225.17 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-acetyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130192292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).