tert-butyl 2-[[1-[[(E)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carboxylate

C28H49N3O6 — CID 66595504

About tert-butyl 2-[[1-[[(E)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl 2-[[1-[[(E)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 66595504) has the molecular formula C28H49N3O6 and a molecular weight of 523.72 g/mol. Its IUPAC name is tert-butyl 2-[[1-[[(E)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-[[(E)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 66595504
• Molecular Formula: C28H49N3O6
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.36
• IUPAC Name: tert-butyl 2-[[1-[[(E)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C28H49N3O6/c1-12-36-25(34)19(4)17-21(18(2)3)30(11)24(33)22(27(5,6)7)29-23(32)20-15-13-14-16-31(20)26(35)37-28(8,9)10/h17-18,20-22H,12-16H2,1-11H3,(H,29,32)/b19-17+
• InChIKey: KUJKQDIGLXJSAT-HTXNQAPBSA-N
• XLogP: 4.30
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[[(E)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[1-[[(E)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carboxylate (CID 66595504) is tert-butyl 2-[[1-[[(E)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[1-[[(E)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[1-[[(E)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carboxylate is CCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl 2-[[1-[[(E)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is KUJKQDIGLXJSAT-HTXNQAPBSA-N. The full InChI is InChI=1S/C28H49N3O6/c1-12-36-25(34)19(4)17-21(18(2)3)30(11)24(33)22(27(5,6)7)29-23(32)20-15-13-14-16-31(20)26(35)37-28(8,9)10/h17-18,20-22H,12-16H2,1-11H3,(H,29,32)/b19-17+.

What are the key properties of tert-butyl 2-[[1-[[(E)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carboxylate?

tert-butyl 2-[[1-[[(E)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 523.72 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-[[(E)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 66595504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).