(2R)-2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile

C11H11BClFN2O3 — CID 124672971

IUPAC(2R)-2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
SMILESC[C@@](N)(C#N)COc1c(F)cc2c(c1Cl)B(O)OC2
InChIInChI=1S/C11H11BClFN2O3/c1-11(16,4-15)5-18-10-7(14)2-6-3-19-12(17)8(6)9(10)13/h2,17H,3,5,16H2,1H3/t11-/m1/s1
InChIKeyLWSGBUSBIWCUMH-LLVKDONJSA-N
MW284.48 g/mol
LogP0.32
Rot. Bonds3

About (2R)-2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile

(2R)-2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile (PubChem CID 124672971) has the molecular formula C11H11BClFN2O3 and a molecular weight of 284.48 g/mol. Its IUPAC name is (2R)-2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile.

Molecular Properties

Compound Name(2R)-2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
PubChem CID124672971
Molecular FormulaC11H11BClFN2O3
Molecular Weight284.48 g/mol
Exact Mass284.05
IUPAC Name(2R)-2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
SMILESC[C@@](N)(C#N)COc1c(F)cc2c(c1Cl)B(O)OC2
InChIInChI=1S/C11H11BClFN2O3/c1-11(16,4-15)5-18-10-7(14)2-6-3-19-12(17)8(6)9(10)13/h2,17H,3,5,16H2,1H3/t11-/m1/s1
InChIKeyLWSGBUSBIWCUMH-LLVKDONJSA-N
XLogP0.32
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.48
LogP ≤ 50.32
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 (2R)-2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
The IUPAC name of (2R)-2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile (CID 124672971) is (2R)-2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile.
What is the SMILES notation for (2R)-2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
The canonical SMILES for (2R)-2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile is C[C@@](N)(C#N)COc1c(F)cc2c(c1Cl)B(O)OC2.
What is the InChIKey of (2R)-2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
The InChIKey is LWSGBUSBIWCUMH-LLVKDONJSA-N. The full InChI is InChI=1S/C11H11BClFN2O3/c1-11(16,4-15)5-18-10-7(14)2-6-3-19-12(17)8(6)9(10)13/h2,17H,3,5,16H2,1H3/t11-/m1/s1.
What are the key properties of (2R)-2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
(2R)-2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile has a molecular weight of 284.48 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile is sourced from PubChem (CID 124672971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).