2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoic acid

C12H11BF3NO5 — CID 175041618

IUPAC2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O)C(=O)O
InChIInChI=1S/C12H11BF3NO5/c1-5(11(19)20)17-10(18)6-2-8(12(14,15)16)7-4-22-13(21)9(7)3-6/h2-3,5,21H,4H2,1H3,(H,17,18)(H,19,20)
InChIKeyCCNHTHLOLNJPMO-UHFFFAOYSA-N
MW317.03 g/mol
LogP0.13
Rot. Bonds3

About 2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoic acid

2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoic acid (PubChem CID 175041618) has the molecular formula C12H11BF3NO5 and a molecular weight of 317.03 g/mol. Its IUPAC name is 2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoic acid
PubChem CID175041618
Molecular FormulaC12H11BF3NO5
Molecular Weight317.03 g/mol
Exact Mass317.07
IUPAC Name2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O)C(=O)O
InChIInChI=1S/C12H11BF3NO5/c1-5(11(19)20)17-10(18)6-2-8(12(14,15)16)7-4-22-13(21)9(7)3-6/h2-3,5,21H,4H2,1H3,(H,17,18)(H,19,20)
InChIKeyCCNHTHLOLNJPMO-UHFFFAOYSA-N
XLogP0.13
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.03
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoic acid (CID 175041618) is 2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoic acid is CC(NC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O)C(=O)O.
What is the InChIKey of 2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoic acid?
The InChIKey is CCNHTHLOLNJPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BF3NO5/c1-5(11(19)20)17-10(18)6-2-8(12(14,15)16)7-4-22-13(21)9(7)3-6/h2-3,5,21H,4H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoic acid?
2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoic acid has a molecular weight of 317.03 g/mol, XLogP of 0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 175041618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).