(1,1,1-trifluoro-2-methylpropan-2-yl) N-[3,3-dimethyl-1-[2-[(7-methyl-2,3-dioxodecan-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C27H44F3N3O6 — CID 143358313

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[3,3-dimethyl-1-[2-[(7-methyl-2,3-dioxodecan-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[3,3-dimethyl-1-[2-[(7-methyl-2,3-dioxodecan-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 143358313) has the molecular formula C27H44F3N3O6 and a molecular weight of 563.66 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[3,3-dimethyl-1-[2-[(7-methyl-2,3-dioxodecan-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[3,3-dimethyl-1-[2-[(7-methyl-2,3-dioxodecan-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 143358313
• Molecular Formula: C27H44F3N3O6
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.32
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[3,3-dimethyl-1-[2-[(7-methyl-2,3-dioxodecan-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CCCC(C)CCC(NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C(=O)C(C)=O
• InChI: InChI=1S/C27H44F3N3O6/c1-9-11-16(2)13-14-18(20(35)17(3)34)31-22(36)19-12-10-15-33(19)23(37)21(25(4,5)6)32-24(38)39-26(7,8)27(28,29)30/h16,18-19,21H,9-15H2,1-8H3,(H,31,36)(H,32,38)
• InChIKey: QRERGYIDXICYFU-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[3,3-dimethyl-1-[2-[(7-methyl-2,3-dioxodecan-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[3,3-dimethyl-1-[2-[(7-methyl-2,3-dioxodecan-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 143358313) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[3,3-dimethyl-1-[2-[(7-methyl-2,3-dioxodecan-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[3,3-dimethyl-1-[2-[(7-methyl-2,3-dioxodecan-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[3,3-dimethyl-1-[2-[(7-methyl-2,3-dioxodecan-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CCCC(C)CCC(NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C(=O)C(C)=O.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[3,3-dimethyl-1-[2-[(7-methyl-2,3-dioxodecan-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is QRERGYIDXICYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44F3N3O6/c1-9-11-16(2)13-14-18(20(35)17(3)34)31-22(36)19-12-10-15-33(19)23(37)21(25(4,5)6)32-24(38)39-26(7,8)27(28,29)30/h16,18-19,21H,9-15H2,1-8H3,(H,31,36)(H,32,38).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[3,3-dimethyl-1-[2-[(7-methyl-2,3-dioxodecan-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[3,3-dimethyl-1-[2-[(7-methyl-2,3-dioxodecan-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 563.66 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[3,3-dimethyl-1-[2-[(7-methyl-2,3-dioxodecan-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143358313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).