trifluoro-[[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide

C13H24BF3NO4- — CID 125180456

About trifluoro-[[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide

trifluoro-[[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide (PubChem CID 125180456) has the molecular formula C13H24BF3NO4- and a molecular weight of 326.14 g/mol. Its IUPAC name is trifluoro-[[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide.

Molecular Properties

• Compound Name: trifluoro-[[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
• PubChem CID: 125180456
• Molecular Formula: C13H24BF3NO4-
• Molecular Weight: 326.14 g/mol
• Exact Mass: 326.18
• IUPAC Name: trifluoro-[[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
• SMILES: CC[C@@H](C)[C@@H](C(=O)OC)N(C[B-](F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24BF3NO4/c1-7-9(2)10(11(19)21-6)18(8-14(15,16)17)12(20)22-13(3,4)5/h9-10H,7-8H2,1-6H3/q-1/t9-,10+/m1/s1
• InChIKey: PTXIHGUSKMNDKV-ZJUUUORDSA-N
• XLogP: 3.20
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.14
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trifluoro-[[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide?

The IUPAC name of trifluoro-[[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide (CID 125180456) is trifluoro-[[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide.

What is the SMILES notation for trifluoro-[[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide?

The canonical SMILES for trifluoro-[[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide is CC[C@@H](C)[C@@H](C(=O)OC)N(C[B-](F)(F)F)C(=O)OC(C)(C)C.

What is the InChIKey of trifluoro-[[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide?

The InChIKey is PTXIHGUSKMNDKV-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H24BF3NO4/c1-7-9(2)10(11(19)21-6)18(8-14(15,16)17)12(20)22-13(3,4)5/h9-10H,7-8H2,1-6H3/q-1/t9-,10+/m1/s1.

What are the key properties of trifluoro-[[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide?

trifluoro-[[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide has a molecular weight of 326.14 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trifluoro-[[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide is sourced from PubChem (CID 125180456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).