(2S)-2-amino-3-[(7-chloro-4,5-difluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile

C11H10BClF2N2O3 — CID 124673010

IUPAC(2S)-2-amino-3-[(7-chloro-4,5-difluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
SMILESC[C@](N)(C#N)COc1c(F)c(F)c2c(c1Cl)B(O)OC2
InChIInChI=1S/C11H10BClF2N2O3/c1-11(17,3-16)4-19-10-7(13)6-5(2-20-12(6)18)8(14)9(10)15/h18H,2,4,17H2,1H3/t11-/m0/s1
InChIKeyBEGNAWWZXGBUFX-NSHDSACASA-N
MW302.47 g/mol
LogP0.46
Rot. Bonds3

About (2S)-2-amino-3-[(7-chloro-4,5-difluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile

(2S)-2-amino-3-[(7-chloro-4,5-difluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile (PubChem CID 124673010) has the molecular formula C11H10BClF2N2O3 and a molecular weight of 302.47 g/mol. Its IUPAC name is (2S)-2-amino-3-[(7-chloro-4,5-difluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-amino-3-[(7-chloro-4,5-difluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
PubChem CID124673010
Molecular FormulaC11H10BClF2N2O3
Molecular Weight302.47 g/mol
Exact Mass302.04
IUPAC Name(2S)-2-amino-3-[(7-chloro-4,5-difluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
SMILESC[C@](N)(C#N)COc1c(F)c(F)c2c(c1Cl)B(O)OC2
InChIInChI=1S/C11H10BClF2N2O3/c1-11(17,3-16)4-19-10-7(13)6-5(2-20-12(6)18)8(14)9(10)15/h18H,2,4,17H2,1H3/t11-/m0/s1
InChIKeyBEGNAWWZXGBUFX-NSHDSACASA-N
XLogP0.46
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(7-chloro-4,5-difluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
The IUPAC name of (2S)-2-amino-3-[(7-chloro-4,5-difluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile (CID 124673010) is (2S)-2-amino-3-[(7-chloro-4,5-difluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile.
What is the SMILES notation for (2S)-2-amino-3-[(7-chloro-4,5-difluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
The canonical SMILES for (2S)-2-amino-3-[(7-chloro-4,5-difluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile is C[C@](N)(C#N)COc1c(F)c(F)c2c(c1Cl)B(O)OC2.
What is the InChIKey of (2S)-2-amino-3-[(7-chloro-4,5-difluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
The InChIKey is BEGNAWWZXGBUFX-NSHDSACASA-N. The full InChI is InChI=1S/C11H10BClF2N2O3/c1-11(17,3-16)4-19-10-7(13)6-5(2-20-12(6)18)8(14)9(10)15/h18H,2,4,17H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(7-chloro-4,5-difluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
(2S)-2-amino-3-[(7-chloro-4,5-difluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile has a molecular weight of 302.47 g/mol, XLogP of 0.46, 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-[(7-chloro-4,5-difluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile is sourced from PubChem (CID 124673010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).