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

C14H15ClN4O3 — CID 155315569

IUPAC(2S,4S)-4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2cn([C@@H]3CN[C@H](C(=O)O)C3)nn2)c(Cl)c1
InChIInChI=1S/C14H15ClN4O3/c1-22-9-2-3-10(11(15)5-9)13-7-19(18-17-13)8-4-12(14(20)21)16-6-8/h2-3,5,7-8,12,16H,4,6H2,1H3,(H,20,21)/t8-,12-/m0/s1
InChIKeyYQOHZIWDXWXORS-UFBFGSQYSA-N
MW322.75 g/mol
LogP1.59
Rot. Bonds4

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

(2S,4S)-4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid (PubChem CID 155315569) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is (2S,4S)-4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
PubChem CID155315569
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name(2S,4S)-4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2cn([C@@H]3CN[C@H](C(=O)O)C3)nn2)c(Cl)c1
InChIInChI=1S/C14H15ClN4O3/c1-22-9-2-3-10(11(15)5-9)13-7-19(18-17-13)8-4-12(14(20)21)16-6-8/h2-3,5,7-8,12,16H,4,6H2,1H3,(H,20,21)/t8-,12-/m0/s1
InChIKeyYQOHZIWDXWXORS-UFBFGSQYSA-N
XLogP1.59
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid (CID 155315569) is (2S,4S)-4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid is COc1ccc(-c2cn([C@@H]3CN[C@H](C(=O)O)C3)nn2)c(Cl)c1.
What is the InChIKey of (2S,4S)-4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is YQOHZIWDXWXORS-UFBFGSQYSA-N. The full InChI is InChI=1S/C14H15ClN4O3/c1-22-9-2-3-10(11(15)5-9)13-7-19(18-17-13)8-4-12(14(20)21)16-6-8/h2-3,5,7-8,12,16H,4,6H2,1H3,(H,20,21)/t8-,12-/m0/s1.
What are the key properties of (2S,4S)-4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 322.75 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155315569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).