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

C11H12BFN2O3 — CID 124672986

IUPAC(2S)-2-amino-3-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
SMILESC[C@](N)(C#N)COc1cc2c(cc1F)COB2O
InChIInChI=1S/C11H12BFN2O3/c1-11(15,5-14)6-17-10-3-8-7(2-9(10)13)4-18-12(8)16/h2-3,16H,4,6,15H2,1H3/t11-/m0/s1
InChIKeyXPCUIOISAYTNPR-NSHDSACASA-N
MW250.04 g/mol
LogP-0.34
Rot. Bonds3

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

(2S)-2-amino-3-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile (PubChem CID 124672986) has the molecular formula C11H12BFN2O3 and a molecular weight of 250.04 g/mol. Its IUPAC name is (2S)-2-amino-3-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-amino-3-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
PubChem CID124672986
Molecular FormulaC11H12BFN2O3
Molecular Weight250.04 g/mol
Exact Mass250.09
IUPAC Name(2S)-2-amino-3-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
SMILESC[C@](N)(C#N)COc1cc2c(cc1F)COB2O
InChIInChI=1S/C11H12BFN2O3/c1-11(15,5-14)6-17-10-3-8-7(2-9(10)13)4-18-12(8)16/h2-3,16H,4,6,15H2,1H3/t11-/m0/s1
InChIKeyXPCUIOISAYTNPR-NSHDSACASA-N
XLogP-0.34
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.04
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 124672985
2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 90461931
(2R)-2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 124672971
1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 125499799
2-amino-3-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropanenitrile
CID 154066075
2-amino-3-[(1-hydroxy-7-propan-2-yl-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 90458531
(2S)-2-amino-3-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 124673024
5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 11845752
2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile
CID 114417788
2-amino-3-(2-bromo-4,5-difluorophenoxy)-2-methylpropanenitrile
CID 68621920
6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-amine
CID 130120860
5-chloro-6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-oxobutoxy)pyridine-3-carbonitrile
CID 90113318

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
The IUPAC name of (2S)-2-amino-3-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile (CID 124672986) is (2S)-2-amino-3-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile.
What is the SMILES notation for (2S)-2-amino-3-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
The canonical SMILES for (2S)-2-amino-3-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile is C[C@](N)(C#N)COc1cc2c(cc1F)COB2O.
What is the InChIKey of (2S)-2-amino-3-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
The InChIKey is XPCUIOISAYTNPR-NSHDSACASA-N. The full InChI is InChI=1S/C11H12BFN2O3/c1-11(15,5-14)6-17-10-3-8-7(2-9(10)13)4-18-12(8)16/h2-3,16H,4,6,15H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
(2S)-2-amino-3-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile has a molecular weight of 250.04 g/mol, XLogP of -0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile is sourced from PubChem (CID 124672986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).