(2S,4S)-4-[4-(3,4-difluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid

C13H12F2N4O2 — CID 155315497

IUPAC(2S,4S)-4-[4-(3,4-difluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](n2cc(-c3ccc(F)c(F)c3)nn2)CN1
InChIInChI=1S/C13H12F2N4O2/c14-9-2-1-7(3-10(9)15)12-6-19(18-17-12)8-4-11(13(20)21)16-5-8/h1-3,6,8,11,16H,4-5H2,(H,20,21)/t8-,11-/m0/s1
InChIKeyUSKNFRKBUCHJNB-KWQFWETISA-N
MW294.26 g/mol
LogP1.21
Rot. Bonds3

About (2S,4S)-4-[4-(3,4-difluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[4-(3,4-difluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid (PubChem CID 155315497) has the molecular formula C13H12F2N4O2 and a molecular weight of 294.26 g/mol. Its IUPAC name is (2S,4S)-4-[4-(3,4-difluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[4-(3,4-difluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
PubChem CID155315497
Molecular FormulaC13H12F2N4O2
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name(2S,4S)-4-[4-(3,4-difluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](n2cc(-c3ccc(F)c(F)c3)nn2)CN1
InChIInChI=1S/C13H12F2N4O2/c14-9-2-1-7(3-10(9)15)12-6-19(18-17-12)8-4-11(13(20)21)16-5-8/h1-3,6,8,11,16H,4-5H2,(H,20,21)/t8-,11-/m0/s1
InChIKeyUSKNFRKBUCHJNB-KWQFWETISA-N
XLogP1.21
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.21
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-(3,4-difluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[4-(3,4-difluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid (CID 155315497) is (2S,4S)-4-[4-(3,4-difluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[4-(3,4-difluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[4-(3,4-difluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](n2cc(-c3ccc(F)c(F)c3)nn2)CN1.
What is the InChIKey of (2S,4S)-4-[4-(3,4-difluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is USKNFRKBUCHJNB-KWQFWETISA-N. The full InChI is InChI=1S/C13H12F2N4O2/c14-9-2-1-7(3-10(9)15)12-6-19(18-17-12)8-4-11(13(20)21)16-5-8/h1-3,6,8,11,16H,4-5H2,(H,20,21)/t8-,11-/m0/s1.
What are the key properties of (2S,4S)-4-[4-(3,4-difluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[4-(3,4-difluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 294.26 g/mol, XLogP of 1.21, 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-(3,4-difluorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155315497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).