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

C13H13ClN4O2 — CID 56713119

IUPAC(2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](n2cc(-c3ccccc3Cl)nn2)CN1
InChIInChI=1S/C13H13ClN4O2/c14-10-4-2-1-3-9(10)12-7-18(17-16-12)8-5-11(13(19)20)15-6-8/h1-4,7-8,11,15H,5-6H2,(H,19,20)/t8-,11-/m0/s1
InChIKeyAHGLQLQXNHFCED-KWQFWETISA-N
MW292.73 g/mol
LogP1.59
Rot. Bonds3

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

(2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid (PubChem CID 56713119) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is (2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
PubChem CID56713119
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name(2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](n2cc(-c3ccccc3Cl)nn2)CN1
InChIInChI=1S/C13H13ClN4O2/c14-10-4-2-1-3-9(10)12-7-18(17-16-12)8-5-11(13(19)20)15-6-8/h1-4,7-8,11,15H,5-6H2,(H,19,20)/t8-,11-/m0/s1
InChIKeyAHGLQLQXNHFCED-KWQFWETISA-N
XLogP1.59
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
CID 155315569
(2S,4S)-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 154887603
(2S,4S)-4-(4-butyltriazol-1-yl)pyrrolidine-2-carboxylic acid
CID 56720914
(2S,4R)-4-[4-(4-chlorophenyl)triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
CID 56701877
(2S,4R)-N,N-diethyl-4-(4-pyridin-2-yltriazol-1-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 154885795
4-[4-(2-chlorophenyl)triazol-1-yl]-1-(oxan-4-yl)piperidine
CID 29151829
(2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid
CID 155323009
1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidine-4-carboxylic acid
CID 56770692
(2S,4R)-4-[4-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;dihydrochloride
CID 154884685
N-(2-chlorophenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150148
(2S,4S)-4-[4-[[(4-chlorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 154891471
(2R,4S)-4-diphenylphosphinothioylpyrrolidine-2-carboxylic acid
CID 10914531

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid (CID 56713119) is (2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](n2cc(-c3ccccc3Cl)nn2)CN1.
What is the InChIKey of (2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is AHGLQLQXNHFCED-KWQFWETISA-N. The full InChI is InChI=1S/C13H13ClN4O2/c14-10-4-2-1-3-9(10)12-7-18(17-16-12)8-5-11(13(19)20)15-6-8/h1-4,7-8,11,15H,5-6H2,(H,19,20)/t8-,11-/m0/s1.
What are the key properties of (2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 292.73 g/mol, XLogP of 1.59, 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-(2-chlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56713119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).