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

C12H14BClN2O4 — CID 124673024

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

(2S)-2-amino-3-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile (PubChem CID 124673024) has the molecular formula C12H14BClN2O4 and a molecular weight of 296.52 g/mol. Its IUPAC name is (2S)-2-amino-3-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
• PubChem CID: 124673024
• Molecular Formula: C12H14BClN2O4
• Molecular Weight: 296.52 g/mol
• Exact Mass: 296.07
• IUPAC Name: (2S)-2-amino-3-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
• SMILES: COc1cc(OC[C@@](C)(N)C#N)c(Cl)c2c1COB2O
• InChI: InChI=1S/C12H14BClN2O4/c1-12(16,5-15)6-19-9-3-8(18-2)7-4-20-13(17)10(7)11(9)14/h3,17H,4,6,16H2,1-2H3/t12-/m0/s1
• InChIKey: MVLBOENCWFYXDW-LBPRGKRZSA-N
• XLogP: 0.19
• TPSA: 97.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.52
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?

The IUPAC name of (2S)-2-amino-3-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile (CID 124673024) is (2S)-2-amino-3-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile.

What is the SMILES notation for (2S)-2-amino-3-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?

The canonical SMILES for (2S)-2-amino-3-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile is COc1cc(OC[C@@](C)(N)C#N)c(Cl)c2c1COB2O.

What is the InChIKey of (2S)-2-amino-3-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?

The InChIKey is MVLBOENCWFYXDW-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14BClN2O4/c1-12(16,5-15)6-19-9-3-8(18-2)7-4-20-13(17)10(7)11(9)14/h3,17H,4,6,16H2,1-2H3/t12-/m0/s1.

What are the key properties of (2S)-2-amino-3-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?

(2S)-2-amino-3-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile has a molecular weight of 296.52 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile is sourced from PubChem (CID 124673024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).