1-[(2R)-2-acetamido-2-boronoethyl]triazole-4-carboxylic acid

C7H11BN4O5 — CID 122180392

IUPAC1-[(2R)-2-acetamido-2-boronoethyl]triazole-4-carboxylic acid
SMILESCC(=O)N[C@@H](Cn1cc(C(=O)O)nn1)B(O)O
InChIInChI=1S/C7H11BN4O5/c1-4(13)9-6(8(16)17)3-12-2-5(7(14)15)10-11-12/h2,6,16-17H,3H2,1H3,(H,9,13)(H,14,15)/t6-/m0/s1
InChIKeyADMBLSVYKRHQDN-LURJTMIESA-N
MW242.00 g/mol
LogP-2.51
Rot. Bonds5

About 1-[(2R)-2-acetamido-2-boronoethyl]triazole-4-carboxylic acid

1-[(2R)-2-acetamido-2-boronoethyl]triazole-4-carboxylic acid (PubChem CID 122180392) has the molecular formula C7H11BN4O5 and a molecular weight of 242.00 g/mol. Its IUPAC name is 1-[(2R)-2-acetamido-2-boronoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-2-acetamido-2-boronoethyl]triazole-4-carboxylic acid
PubChem CID122180392
Molecular FormulaC7H11BN4O5
Molecular Weight242.00 g/mol
Exact Mass242.08
IUPAC Name1-[(2R)-2-acetamido-2-boronoethyl]triazole-4-carboxylic acid
SMILESCC(=O)N[C@@H](Cn1cc(C(=O)O)nn1)B(O)O
InChIInChI=1S/C7H11BN4O5/c1-4(13)9-6(8(16)17)3-12-2-5(7(14)15)10-11-12/h2,6,16-17H,3H2,1H3,(H,9,13)(H,14,15)/t6-/m0/s1
InChIKeyADMBLSVYKRHQDN-LURJTMIESA-N
XLogP-2.51
TPSA137.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.00
LogP ≤ 5-2.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[(2R)-2-acetamido-2-boronoethyl]triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-acetamido-2-boronoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(2R)-2-acetamido-2-boronoethyl]triazole-4-carboxylic acid (CID 122180392) is 1-[(2R)-2-acetamido-2-boronoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2R)-2-acetamido-2-boronoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2R)-2-acetamido-2-boronoethyl]triazole-4-carboxylic acid is CC(=O)N[C@@H](Cn1cc(C(=O)O)nn1)B(O)O.
What is the InChIKey of 1-[(2R)-2-acetamido-2-boronoethyl]triazole-4-carboxylic acid?
The InChIKey is ADMBLSVYKRHQDN-LURJTMIESA-N. The full InChI is InChI=1S/C7H11BN4O5/c1-4(13)9-6(8(16)17)3-12-2-5(7(14)15)10-11-12/h2,6,16-17H,3H2,1H3,(H,9,13)(H,14,15)/t6-/m0/s1.
What are the key properties of 1-[(2R)-2-acetamido-2-boronoethyl]triazole-4-carboxylic acid?
1-[(2R)-2-acetamido-2-boronoethyl]triazole-4-carboxylic acid has a molecular weight of 242.00 g/mol, XLogP of -2.51, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-acetamido-2-boronoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 122180392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).