(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C20H24BN5O6 — CID 157175552

IUPAC(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(C[C@H]1Cc2cccc(C(=O)O)c2OB1O)Cn1cc(C(=O)NC2CCNCC2)nn1
InChIInChI=1S/C20H24BN5O6/c27-15(9-13-8-12-2-1-3-16(20(29)30)18(12)32-21(13)31)10-26-11-17(24-25-26)19(28)23-14-4-6-22-7-5-14/h1-3,11,13-14,22,31H,4-10H2,(H,23,28)(H,29,30)/t13-/m1/s1
InChIKeyBCJJCOOGAJFILZ-CYBMUJFWSA-N
MW441.25 g/mol
LogP-0.10
Rot. Bonds7

About (3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 157175552) has the molecular formula C20H24BN5O6 and a molecular weight of 441.25 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID157175552
Molecular FormulaC20H24BN5O6
Molecular Weight441.25 g/mol
Exact Mass441.18
IUPAC Name(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(C[C@H]1Cc2cccc(C(=O)O)c2OB1O)Cn1cc(C(=O)NC2CCNCC2)nn1
InChIInChI=1S/C20H24BN5O6/c27-15(9-13-8-12-2-1-3-16(20(29)30)18(12)32-21(13)31)10-26-11-17(24-25-26)19(28)23-14-4-6-22-7-5-14/h1-3,11,13-14,22,31H,4-10H2,(H,23,28)(H,29,30)/t13-/m1/s1
InChIKeyBCJJCOOGAJFILZ-CYBMUJFWSA-N
XLogP-0.10
TPSA155.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.25
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-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 (3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 157175552) is (3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(C[C@H]1Cc2cccc(C(=O)O)c2OB1O)Cn1cc(C(=O)NC2CCNCC2)nn1.
What is the InChIKey of (3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is BCJJCOOGAJFILZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24BN5O6/c27-15(9-13-8-12-2-1-3-16(20(29)30)18(12)32-21(13)31)10-26-11-17(24-25-26)19(28)23-14-4-6-22-7-5-14/h1-3,11,13-14,22,31H,4-10H2,(H,23,28)(H,29,30)/t13-/m1/s1.
What are the key properties of (3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 441.25 g/mol, XLogP of -0.10, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 157175552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).