(2S,4S)-4-[4-(4-fluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid

C13H13FN4O2 — CID 56702020

IUPAC(2S,4S)-4-[4-(4-fluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](n2cc(-c3ccc(F)cc3)nn2)CN1
InChIInChI=1S/C13H13FN4O2/c14-9-3-1-8(2-4-9)12-7-18(17-16-12)10-5-11(13(19)20)15-6-10/h1-4,7,10-11,15H,5-6H2,(H,19,20)/t10-,11-/m0/s1
InChIKeyZOARAQYNIFGSNI-QWRGUYRKSA-N
MW276.27 g/mol
LogP1.07
Rot. Bonds3

About (2S,4S)-4-[4-(4-fluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[4-(4-fluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid (PubChem CID 56702020) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is (2S,4S)-4-[4-(4-fluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[4-(4-fluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
PubChem CID56702020
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC Name(2S,4S)-4-[4-(4-fluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](n2cc(-c3ccc(F)cc3)nn2)CN1
InChIInChI=1S/C13H13FN4O2/c14-9-3-1-8(2-4-9)12-7-18(17-16-12)10-5-11(13(19)20)15-6-10/h1-4,7,10-11,15H,5-6H2,(H,19,20)/t10-,11-/m0/s1
InChIKeyZOARAQYNIFGSNI-QWRGUYRKSA-N
XLogP1.07
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[4-(4-fluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[4-(4-fluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid (CID 56702020) is (2S,4S)-4-[4-(4-fluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[4-(4-fluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[4-(4-fluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](n2cc(-c3ccc(F)cc3)nn2)CN1.
What is the InChIKey of (2S,4S)-4-[4-(4-fluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZOARAQYNIFGSNI-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H13FN4O2/c14-9-3-1-8(2-4-9)12-7-18(17-16-12)10-5-11(13(19)20)15-6-10/h1-4,7,10-11,15H,5-6H2,(H,19,20)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-4-[4-(4-fluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[4-(4-fluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 276.27 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[4-(4-fluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56702020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).