(2R,4R)-1-benzyl-4-[4-[4-(hydroxycarbamoyl)phenyl]triazol-1-yl]pyrrolidine-2-carboxylic acid

C21H21N5O4 — CID 137225116

IUPAC(2R,4R)-1-benzyl-4-[4-[4-(hydroxycarbamoyl)phenyl]triazol-1-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(NO)c1ccc(-c2cn([C@@H]3C[C@H](C(=O)O)N(Cc4ccccc4)C3)nn2)cc1
InChIInChI=1S/C21H21N5O4/c27-20(23-30)16-8-6-15(7-9-16)18-13-26(24-22-18)17-10-19(21(28)29)25(12-17)11-14-4-2-1-3-5-14/h1-9,13,17,19,30H,10-12H2,(H,23,27)(H,28,29)/t17-,19-/m1/s1
InChIKeyHRURVYQJHFUAIN-IEBWSBKVSA-N
MW407.43 g/mol
LogP1.96
Rot. Bonds6

About (2R,4R)-1-benzyl-4-[4-[4-(hydroxycarbamoyl)phenyl]triazol-1-yl]pyrrolidine-2-carboxylic acid

(2R,4R)-1-benzyl-4-[4-[4-(hydroxycarbamoyl)phenyl]triazol-1-yl]pyrrolidine-2-carboxylic acid (PubChem CID 137225116) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is (2R,4R)-1-benzyl-4-[4-[4-(hydroxycarbamoyl)phenyl]triazol-1-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-benzyl-4-[4-[4-(hydroxycarbamoyl)phenyl]triazol-1-yl]pyrrolidine-2-carboxylic acid
PubChem CID137225116
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name(2R,4R)-1-benzyl-4-[4-[4-(hydroxycarbamoyl)phenyl]triazol-1-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(NO)c1ccc(-c2cn([C@@H]3C[C@H](C(=O)O)N(Cc4ccccc4)C3)nn2)cc1
InChIInChI=1S/C21H21N5O4/c27-20(23-30)16-8-6-15(7-9-16)18-13-26(24-22-18)17-10-19(21(28)29)25(12-17)11-14-4-2-1-3-5-14/h1-9,13,17,19,30H,10-12H2,(H,23,27)(H,28,29)/t17-,19-/m1/s1
InChIKeyHRURVYQJHFUAIN-IEBWSBKVSA-N
XLogP1.96
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-benzyl-4-[4-[4-(hydroxycarbamoyl)phenyl]triazol-1-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-benzyl-4-[4-[4-(hydroxycarbamoyl)phenyl]triazol-1-yl]pyrrolidine-2-carboxylic acid (CID 137225116) is (2R,4R)-1-benzyl-4-[4-[4-(hydroxycarbamoyl)phenyl]triazol-1-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-benzyl-4-[4-[4-(hydroxycarbamoyl)phenyl]triazol-1-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-benzyl-4-[4-[4-(hydroxycarbamoyl)phenyl]triazol-1-yl]pyrrolidine-2-carboxylic acid is O=C(NO)c1ccc(-c2cn([C@@H]3C[C@H](C(=O)O)N(Cc4ccccc4)C3)nn2)cc1.
What is the InChIKey of (2R,4R)-1-benzyl-4-[4-[4-(hydroxycarbamoyl)phenyl]triazol-1-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is HRURVYQJHFUAIN-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H21N5O4/c27-20(23-30)16-8-6-15(7-9-16)18-13-26(24-22-18)17-10-19(21(28)29)25(12-17)11-14-4-2-1-3-5-14/h1-9,13,17,19,30H,10-12H2,(H,23,27)(H,28,29)/t17-,19-/m1/s1.
What are the key properties of (2R,4R)-1-benzyl-4-[4-[4-(hydroxycarbamoyl)phenyl]triazol-1-yl]pyrrolidine-2-carboxylic acid?
(2R,4R)-1-benzyl-4-[4-[4-(hydroxycarbamoyl)phenyl]triazol-1-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 407.43 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-benzyl-4-[4-[4-(hydroxycarbamoyl)phenyl]triazol-1-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 137225116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).