(2S,4S)-4-[4-(3-fluorophenyl)triazol-1-yl]pyrrolidine-1,2-dicarboxylic acid

C14H13FN4O4 — CID 155315493

IUPAC(2S,4S)-4-[4-(3-fluorophenyl)triazol-1-yl]pyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](n2cc(-c3cccc(F)c3)nn2)CN1C(=O)O
InChIInChI=1S/C14H13FN4O4/c15-9-3-1-2-8(4-9)11-7-19(17-16-11)10-5-12(13(20)21)18(6-10)14(22)23/h1-4,7,10,12H,5-6H2,(H,20,21)(H,22,23)/t10-,12-/m0/s1
InChIKeyMCOMSSZQELRSDN-JQWIXIFHSA-N
MW320.28 g/mol
LogP1.46
Rot. Bonds3

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

(2S,4S)-4-[4-(3-fluorophenyl)triazol-1-yl]pyrrolidine-1,2-dicarboxylic acid (PubChem CID 155315493) has the molecular formula C14H13FN4O4 and a molecular weight of 320.28 g/mol. Its IUPAC name is (2S,4S)-4-[4-(3-fluorophenyl)triazol-1-yl]pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[4-(3-fluorophenyl)triazol-1-yl]pyrrolidine-1,2-dicarboxylic acid
PubChem CID155315493
Molecular FormulaC14H13FN4O4
Molecular Weight320.28 g/mol
Exact Mass320.09
IUPAC Name(2S,4S)-4-[4-(3-fluorophenyl)triazol-1-yl]pyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](n2cc(-c3cccc(F)c3)nn2)CN1C(=O)O
InChIInChI=1S/C14H13FN4O4/c15-9-3-1-2-8(4-9)11-7-19(17-16-11)10-5-12(13(20)21)18(6-10)14(22)23/h1-4,7,10,12H,5-6H2,(H,20,21)(H,22,23)/t10-,12-/m0/s1
InChIKeyMCOMSSZQELRSDN-JQWIXIFHSA-N
XLogP1.46
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 51.46
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-fluorophenyl)triazol-1-yl]pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4S)-4-[4-(3-fluorophenyl)triazol-1-yl]pyrrolidine-1,2-dicarboxylic acid (CID 155315493) is (2S,4S)-4-[4-(3-fluorophenyl)triazol-1-yl]pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4S)-4-[4-(3-fluorophenyl)triazol-1-yl]pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4S)-4-[4-(3-fluorophenyl)triazol-1-yl]pyrrolidine-1,2-dicarboxylic acid is O=C(O)[C@@H]1C[C@H](n2cc(-c3cccc(F)c3)nn2)CN1C(=O)O.
What is the InChIKey of (2S,4S)-4-[4-(3-fluorophenyl)triazol-1-yl]pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is MCOMSSZQELRSDN-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H13FN4O4/c15-9-3-1-2-8(4-9)11-7-19(17-16-11)10-5-12(13(20)21)18(6-10)14(22)23/h1-4,7,10,12H,5-6H2,(H,20,21)(H,22,23)/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-4-[4-(3-fluorophenyl)triazol-1-yl]pyrrolidine-1,2-dicarboxylic acid?
(2S,4S)-4-[4-(3-fluorophenyl)triazol-1-yl]pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 320.28 g/mol, XLogP of 1.46, 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-fluorophenyl)triazol-1-yl]pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 155315493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).