formamide;2-methylpropane;1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate

C18H34F3N3O4 — CID 167481041

About formamide;2-methylpropane;1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate

formamide;2-methylpropane;1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate (PubChem CID 167481041) has the molecular formula C18H34F3N3O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is formamide;2-methylpropane;1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: formamide;2-methylpropane;1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate
• PubChem CID: 167481041
• Molecular Formula: C18H34F3N3O4
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.25
• IUPAC Name: formamide;2-methylpropane;1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate
• SMILES: CC(C)C.CC(OC(=O)NCC(=O)N1CC(C)C(C)(C)C1)C(F)(F)F.NC=O
• InChI: InChI=1S/C13H21F3N2O3.C4H10.CH3NO/c1-8-6-18(7-12(8,3)4)10(19)5-17-11(20)21-9(2)13(14,15)16;1-4(2)3;2-1-3/h8-9H,5-7H2,1-4H3,(H,17,20);4H,1-3H3;1H,(H2,2,3)
• InChIKey: XWWBXPYTJDMLPJ-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formamide;2-methylpropane;1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate?

The IUPAC name of formamide;2-methylpropane;1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate (CID 167481041) is formamide;2-methylpropane;1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate.

What is the SMILES notation for formamide;2-methylpropane;1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate?

The canonical SMILES for formamide;2-methylpropane;1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate is CC(C)C.CC(OC(=O)NCC(=O)N1CC(C)C(C)(C)C1)C(F)(F)F.NC=O.

What is the InChIKey of formamide;2-methylpropane;1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate?

The InChIKey is XWWBXPYTJDMLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3.C4H10.CH3NO/c1-8-6-18(7-12(8,3)4)10(19)5-17-11(20)21-9(2)13(14,15)16;1-4(2)3;2-1-3/h8-9H,5-7H2,1-4H3,(H,17,20);4H,1-3H3;1H,(H2,2,3).

What are the key properties of formamide;2-methylpropane;1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate?

formamide;2-methylpropane;1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate has a molecular weight of 413.48 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for formamide;2-methylpropane;1,1,1-trifluoropropan-2-yl N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate is sourced from PubChem (CID 167481041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).