2-bromoethyl [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] carbonate

C26H39BrClN3O6 — CID 67092826

About 2-bromoethyl [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] carbonate

2-bromoethyl [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] carbonate (PubChem CID 67092826) has the molecular formula C26H39BrClN3O6 and a molecular weight of 604.97 g/mol. Its IUPAC name is 2-bromoethyl [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] carbonate.

Molecular Properties

• Compound Name: 2-bromoethyl [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] carbonate
• PubChem CID: 67092826
• Molecular Formula: C26H39BrClN3O6
• Molecular Weight: 604.97 g/mol
• Exact Mass: 603.17
• IUPAC Name: 2-bromoethyl [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] carbonate
• SMILES: CC(C)C(NC(=O)NCC(C)(C)OC(=O)OCCBr)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1
• InChI: InChI=1S/C26H39BrClN3O6/c1-17(2)20(30-22(33)29-15-25(5,6)37-23(34)36-14-12-27)21(32)31-13-11-26(35,24(3,4)16-31)18-7-9-19(28)10-8-18/h7-10,17,20,35H,11-16H2,1-6H3,(H2,29,30,33)
• InChIKey: VCTUUFPQWGHVQS-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.97
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] carbonate?

The IUPAC name of 2-bromoethyl [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] carbonate (CID 67092826) is 2-bromoethyl [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] carbonate.

What is the SMILES notation for 2-bromoethyl [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] carbonate?

The canonical SMILES for 2-bromoethyl [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] carbonate is CC(C)C(NC(=O)NCC(C)(C)OC(=O)OCCBr)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1.

What is the InChIKey of 2-bromoethyl [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] carbonate?

The InChIKey is VCTUUFPQWGHVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39BrClN3O6/c1-17(2)20(30-22(33)29-15-25(5,6)37-23(34)36-14-12-27)21(32)31-13-11-26(35,24(3,4)16-31)18-7-9-19(28)10-8-18/h7-10,17,20,35H,11-16H2,1-6H3,(H2,29,30,33).

What are the key properties of 2-bromoethyl [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] carbonate?

2-bromoethyl [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] carbonate has a molecular weight of 604.97 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromoethyl [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] carbonate is sourced from PubChem (CID 67092826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).