fluoromethyl-dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]oxyethyl]azanium

C18H34FN2O6+ — CID 174201225

About fluoromethyl-dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]oxyethyl]azanium

fluoromethyl-dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]oxyethyl]azanium (PubChem CID 174201225) has the molecular formula C18H34FN2O6+ and a molecular weight of 393.48 g/mol. Its IUPAC name is fluoromethyl-dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]oxyethyl]azanium.

Molecular Properties

• Compound Name: fluoromethyl-dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]oxyethyl]azanium
• PubChem CID: 174201225
• Molecular Formula: C18H34FN2O6+
• Molecular Weight: 393.48 g/mol
• Exact Mass: 393.24
• IUPAC Name: fluoromethyl-dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]oxyethyl]azanium
• SMILES: CC(C)(C)OC(=O)CC(NC(=O)OC(C)(C)C)C(=O)OCC[N+](C)(C)CF
• InChI: InChI=1S/C18H33FN2O6/c1-17(2,3)26-14(22)11-13(20-16(24)27-18(4,5)6)15(23)25-10-9-21(7,8)12-19/h13H,9-12H2,1-8H3/p+1
• InChIKey: IJARDYZGDFIIBP-UHFFFAOYSA-O
• XLogP: 2.16
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.48
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of fluoromethyl-dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]oxyethyl]azanium?

The IUPAC name of fluoromethyl-dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]oxyethyl]azanium (CID 174201225) is fluoromethyl-dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]oxyethyl]azanium.

What is the SMILES notation for fluoromethyl-dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]oxyethyl]azanium?

The canonical SMILES for fluoromethyl-dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]oxyethyl]azanium is CC(C)(C)OC(=O)CC(NC(=O)OC(C)(C)C)C(=O)OCC[N+](C)(C)CF.

What is the InChIKey of fluoromethyl-dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]oxyethyl]azanium?

The InChIKey is IJARDYZGDFIIBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H33FN2O6/c1-17(2,3)26-14(22)11-13(20-16(24)27-18(4,5)6)15(23)25-10-9-21(7,8)12-19/h13H,9-12H2,1-8H3/p+1.

What are the key properties of fluoromethyl-dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]oxyethyl]azanium?

fluoromethyl-dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]oxyethyl]azanium has a molecular weight of 393.48 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for fluoromethyl-dimethyl-[2-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]oxyethyl]azanium is sourced from PubChem (CID 174201225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).