(2R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-2-carboxylic acid

C13H13F3N2O4 — CID 119371374

IUPAC(2R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)Cn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C13H13F3N2O4/c14-13(15,16)8-3-1-5-17(11(8)20)7-10(19)18-6-2-4-9(18)12(21)22/h1,3,5,9H,2,4,6-7H2,(H,21,22)/t9-/m1/s1
InChIKeyFQOUMRXXIQGRIE-SECBINFHSA-N
MW318.25 g/mol
LogP0.94
Rot. Bonds3

About (2R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 119371374) has the molecular formula C13H13F3N2O4 and a molecular weight of 318.25 g/mol. Its IUPAC name is (2R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID119371374
Molecular FormulaC13H13F3N2O4
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Name(2R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)Cn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C13H13F3N2O4/c14-13(15,16)8-3-1-5-17(11(8)20)7-10(19)18-6-2-4-9(18)12(21)22/h1,3,5,9H,2,4,6-7H2,(H,21,22)/t9-/m1/s1
InChIKeyFQOUMRXXIQGRIE-SECBINFHSA-N
XLogP0.94
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-2-carboxylic acid (CID 119371374) is (2R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1C(=O)Cn1cccc(C(F)(F)F)c1=O.
What is the InChIKey of (2R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FQOUMRXXIQGRIE-SECBINFHSA-N. The full InChI is InChI=1S/C13H13F3N2O4/c14-13(15,16)8-3-1-5-17(11(8)20)7-10(19)18-6-2-4-9(18)12(21)22/h1,3,5,9H,2,4,6-7H2,(H,21,22)/t9-/m1/s1.
What are the key properties of (2R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 318.25 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119371374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).