(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid

C7H8F3NO3 — CID 58222841

IUPAC(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C7H8F3NO3/c8-7(9,10)6(14)11-2-1-4(3-11)5(12)13/h4H,1-3H2,(H,12,13)/t4-/m0/s1
InChIKeyWHYZFERAYJGYDQ-BYPYZUCNSA-N
MW211.14 g/mol
LogP0.48
Rot. Bonds1

About (3S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid

(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid (PubChem CID 58222841) has the molecular formula C7H8F3NO3 and a molecular weight of 211.14 g/mol. Its IUPAC name is (3S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
PubChem CID58222841
Molecular FormulaC7H8F3NO3
Molecular Weight211.14 g/mol
Exact Mass211.05
IUPAC Name(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C7H8F3NO3/c8-7(9,10)6(14)11-2-1-4(3-11)5(12)13/h4H,1-3H2,(H,12,13)/t4-/m0/s1
InChIKeyWHYZFERAYJGYDQ-BYPYZUCNSA-N
XLogP0.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid (CID 58222841) is (3S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)C(F)(F)F)C1.
What is the InChIKey of (3S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WHYZFERAYJGYDQ-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H8F3NO3/c8-7(9,10)6(14)11-2-1-4(3-11)5(12)13/h4H,1-3H2,(H,12,13)/t4-/m0/s1.
What are the key properties of (3S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid?
(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid has a molecular weight of 211.14 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58222841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).