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

C7H9F3N2O3 — CID 87679206

IUPAC(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](NC(=O)C(F)(F)F)C1
InChIInChI=1S/C7H9F3N2O3/c8-7(9,10)5(13)11-4-1-2-12(3-4)6(14)15/h4H,1-3H2,(H,11,13)(H,14,15)/t4-/m0/s1
InChIKeyUDCSJDWNZMEXSC-BYPYZUCNSA-N
MW226.15 g/mol
LogP0.42
Rot. Bonds1

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

(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid (PubChem CID 87679206) has the molecular formula C7H9F3N2O3 and a molecular weight of 226.15 g/mol. Its IUPAC name is (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid
PubChem CID87679206
Molecular FormulaC7H9F3N2O3
Molecular Weight226.15 g/mol
Exact Mass226.06
IUPAC Name(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](NC(=O)C(F)(F)F)C1
InChIInChI=1S/C7H9F3N2O3/c8-7(9,10)5(13)11-4-1-2-12(3-4)6(14)15/h4H,1-3H2,(H,11,13)(H,14,15)/t4-/m0/s1
InChIKeyUDCSJDWNZMEXSC-BYPYZUCNSA-N
XLogP0.42
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid (CID 87679206) is (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](NC(=O)C(F)(F)F)C1.
What is the InChIKey of (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid?
The InChIKey is UDCSJDWNZMEXSC-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H9F3N2O3/c8-7(9,10)5(13)11-4-1-2-12(3-4)6(14)15/h4H,1-3H2,(H,11,13)(H,14,15)/t4-/m0/s1.
What are the key properties of (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid?
(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid has a molecular weight of 226.15 g/mol, XLogP of 0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87679206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).