1-[(1R)-1-borono-2-(3-carboxyphenyl)ethyl]triazole-4-carboxylic acid

C12H12BN3O6 — CID 140777107

IUPAC1-[(1R)-1-borono-2-(3-carboxyphenyl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cccc(C[C@@H](B(O)O)n2cc(C(=O)O)nn2)c1
InChIInChI=1S/C12H12BN3O6/c17-11(18)8-3-1-2-7(4-8)5-10(13(21)22)16-6-9(12(19)20)14-15-16/h1-4,6,10,21-22H,5H2,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyVHVVHHRYZCWXTP-JTQLQIEISA-N
MW305.06 g/mol
LogP-0.53
Rot. Bonds6

About 1-[(1R)-1-borono-2-(3-carboxyphenyl)ethyl]triazole-4-carboxylic acid

1-[(1R)-1-borono-2-(3-carboxyphenyl)ethyl]triazole-4-carboxylic acid (PubChem CID 140777107) has the molecular formula C12H12BN3O6 and a molecular weight of 305.06 g/mol. Its IUPAC name is 1-[(1R)-1-borono-2-(3-carboxyphenyl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1R)-1-borono-2-(3-carboxyphenyl)ethyl]triazole-4-carboxylic acid
PubChem CID140777107
Molecular FormulaC12H12BN3O6
Molecular Weight305.06 g/mol
Exact Mass305.08
IUPAC Name1-[(1R)-1-borono-2-(3-carboxyphenyl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cccc(C[C@@H](B(O)O)n2cc(C(=O)O)nn2)c1
InChIInChI=1S/C12H12BN3O6/c17-11(18)8-3-1-2-7(4-8)5-10(13(21)22)16-6-9(12(19)20)14-15-16/h1-4,6,10,21-22H,5H2,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyVHVVHHRYZCWXTP-JTQLQIEISA-N
XLogP-0.53
TPSA145.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.06
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-borono-2-(3-carboxyphenyl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(1R)-1-borono-2-(3-carboxyphenyl)ethyl]triazole-4-carboxylic acid (CID 140777107) is 1-[(1R)-1-borono-2-(3-carboxyphenyl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(1R)-1-borono-2-(3-carboxyphenyl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(1R)-1-borono-2-(3-carboxyphenyl)ethyl]triazole-4-carboxylic acid is O=C(O)c1cccc(C[C@@H](B(O)O)n2cc(C(=O)O)nn2)c1.
What is the InChIKey of 1-[(1R)-1-borono-2-(3-carboxyphenyl)ethyl]triazole-4-carboxylic acid?
The InChIKey is VHVVHHRYZCWXTP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12BN3O6/c17-11(18)8-3-1-2-7(4-8)5-10(13(21)22)16-6-9(12(19)20)14-15-16/h1-4,6,10,21-22H,5H2,(H,17,18)(H,19,20)/t10-/m0/s1.
What are the key properties of 1-[(1R)-1-borono-2-(3-carboxyphenyl)ethyl]triazole-4-carboxylic acid?
1-[(1R)-1-borono-2-(3-carboxyphenyl)ethyl]triazole-4-carboxylic acid has a molecular weight of 305.06 g/mol, XLogP of -0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-borono-2-(3-carboxyphenyl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 140777107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).