1-hydroxy-N-[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropyl]-3H-2,1-benzoxaborole-5-carboxamide

C15H16BN3O3 — CID 154807559

IUPAC1-hydroxy-N-[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropyl]-3H-2,1-benzoxaborole-5-carboxamide
SMILESCn1cncc1[C@@H]1C[C@H]1NC(=O)c1ccc2c(c1)COB2O
InChIInChI=1S/C15H16BN3O3/c1-19-8-17-6-14(19)11-5-13(11)18-15(20)9-2-3-12-10(4-9)7-22-16(12)21/h2-4,6,8,11,13,21H,5,7H2,1H3,(H,18,20)/t11-,13-/m1/s1
InChIKeyCLNJNKAYNHWGCY-DGCLKSJQSA-N
MW297.12 g/mol
LogP-0.08
Rot. Bonds3

About 1-hydroxy-N-[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropyl]-3H-2,1-benzoxaborole-5-carboxamide

1-hydroxy-N-[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropyl]-3H-2,1-benzoxaborole-5-carboxamide (PubChem CID 154807559) has the molecular formula C15H16BN3O3 and a molecular weight of 297.12 g/mol. Its IUPAC name is 1-hydroxy-N-[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropyl]-3H-2,1-benzoxaborole-5-carboxamide.

Molecular Properties

Compound Name1-hydroxy-N-[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropyl]-3H-2,1-benzoxaborole-5-carboxamide
PubChem CID154807559
Molecular FormulaC15H16BN3O3
Molecular Weight297.12 g/mol
Exact Mass297.13
IUPAC Name1-hydroxy-N-[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropyl]-3H-2,1-benzoxaborole-5-carboxamide
SMILESCn1cncc1[C@@H]1C[C@H]1NC(=O)c1ccc2c(c1)COB2O
InChIInChI=1S/C15H16BN3O3/c1-19-8-17-6-14(19)11-5-13(11)18-15(20)9-2-3-12-10(4-9)7-22-16(12)21/h2-4,6,8,11,13,21H,5,7H2,1H3,(H,18,20)/t11-,13-/m1/s1
InChIKeyCLNJNKAYNHWGCY-DGCLKSJQSA-N
XLogP-0.08
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.12
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-N-[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropyl]-3H-2,1-benzoxaborole-5-carboxamide?
The IUPAC name of 1-hydroxy-N-[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropyl]-3H-2,1-benzoxaborole-5-carboxamide (CID 154807559) is 1-hydroxy-N-[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropyl]-3H-2,1-benzoxaborole-5-carboxamide.
What is the SMILES notation for 1-hydroxy-N-[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropyl]-3H-2,1-benzoxaborole-5-carboxamide?
The canonical SMILES for 1-hydroxy-N-[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropyl]-3H-2,1-benzoxaborole-5-carboxamide is Cn1cncc1[C@@H]1C[C@H]1NC(=O)c1ccc2c(c1)COB2O.
What is the InChIKey of 1-hydroxy-N-[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropyl]-3H-2,1-benzoxaborole-5-carboxamide?
The InChIKey is CLNJNKAYNHWGCY-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H16BN3O3/c1-19-8-17-6-14(19)11-5-13(11)18-15(20)9-2-3-12-10(4-9)7-22-16(12)21/h2-4,6,8,11,13,21H,5,7H2,1H3,(H,18,20)/t11-,13-/m1/s1.
What are the key properties of 1-hydroxy-N-[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropyl]-3H-2,1-benzoxaborole-5-carboxamide?
1-hydroxy-N-[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropyl]-3H-2,1-benzoxaborole-5-carboxamide has a molecular weight of 297.12 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-[(1R,2R)-2-(3-methylimidazol-4-yl)cyclopropyl]-3H-2,1-benzoxaborole-5-carboxamide is sourced from PubChem (CID 154807559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).