2,2,2-trichloroethyl 1-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate

C21H36Cl3N3O5 — CID 123794943

About 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate

2,2,2-trichloroethyl 1-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate (PubChem CID 123794943) has the molecular formula C21H36Cl3N3O5 and a molecular weight of 516.89 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate
• PubChem CID: 123794943
• Molecular Formula: C21H36Cl3N3O5
• Molecular Weight: 516.89 g/mol
• Exact Mass: 515.17
• IUPAC Name: 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate
• SMILES: CC(NC(=O)C(NCOC(C)(C)C)C(C)C)C(=O)N1CCCC(C(=O)OCC(Cl)(Cl)Cl)C1
• InChI: InChI=1S/C21H36Cl3N3O5/c1-13(2)16(25-12-32-20(4,5)6)17(28)26-14(3)18(29)27-9-7-8-15(10-27)19(30)31-11-21(22,23)24/h13-16,25H,7-12H2,1-6H3,(H,26,28)
• InChIKey: ZWWKMBBMXNZDOO-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.89
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate (CID 123794943) is 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate is CC(NC(=O)C(NCOC(C)(C)C)C(C)C)C(=O)N1CCCC(C(=O)OCC(Cl)(Cl)Cl)C1.

What is the InChIKey of 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate?

The InChIKey is ZWWKMBBMXNZDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36Cl3N3O5/c1-13(2)16(25-12-32-20(4,5)6)17(28)26-14(3)18(29)27-9-7-8-15(10-27)19(30)31-11-21(22,23)24/h13-16,25H,7-12H2,1-6H3,(H,26,28).

What are the key properties of 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate?

2,2,2-trichloroethyl 1-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate has a molecular weight of 516.89 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 1-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxymethylamino]butanoyl]amino]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 123794943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).