(3R)-3-ethyl-4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylpentan-1-one

C20H25BN2O5 — CID 161290952

About (3R)-3-ethyl-4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylpentan-1-one

(3R)-3-ethyl-4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylpentan-1-one (PubChem CID 161290952) has the molecular formula C20H25BN2O5 and a molecular weight of 384.24 g/mol. Its IUPAC name is (3R)-3-ethyl-4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylpentan-1-one.

Molecular Properties

• Compound Name: (3R)-3-ethyl-4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylpentan-1-one
• PubChem CID: 161290952
• Molecular Formula: C20H25BN2O5
• Molecular Weight: 384.24 g/mol
• Exact Mass: 384.19
• IUPAC Name: (3R)-3-ethyl-4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylpentan-1-one
• SMILES: CC[C@H](CC(=O)c1cnc(Oc2ccc3c(c2C)B(O)OC3)cn1)C(C)(C)O
• InChI: InChI=1S/C20H25BN2O5/c1-5-14(20(3,4)25)8-16(24)15-9-23-18(10-22-15)28-17-7-6-13-11-27-21(26)19(13)12(17)2/h6-7,9-10,14,25-26H,5,8,11H2,1-4H3/t14-/m1/s1
• InChIKey: VGIJUSUMRUIELU-CQSZACIVSA-N
• XLogP: 2.16
• TPSA: 101.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.24
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylpentan-1-one?

The IUPAC name of (3R)-3-ethyl-4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylpentan-1-one (CID 161290952) is (3R)-3-ethyl-4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylpentan-1-one.

What is the SMILES notation for (3R)-3-ethyl-4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylpentan-1-one?

The canonical SMILES for (3R)-3-ethyl-4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylpentan-1-one is CC[C@H](CC(=O)c1cnc(Oc2ccc3c(c2C)B(O)OC3)cn1)C(C)(C)O.

What is the InChIKey of (3R)-3-ethyl-4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylpentan-1-one?

The InChIKey is VGIJUSUMRUIELU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25BN2O5/c1-5-14(20(3,4)25)8-16(24)15-9-23-18(10-22-15)28-17-7-6-13-11-27-21(26)19(13)12(17)2/h6-7,9-10,14,25-26H,5,8,11H2,1-4H3/t14-/m1/s1.

What are the key properties of (3R)-3-ethyl-4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylpentan-1-one?

(3R)-3-ethyl-4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylpentan-1-one has a molecular weight of 384.24 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-ethyl-4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylpentan-1-one is sourced from PubChem (CID 161290952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).