tert-butyl 4-[2-[4-(5-cyano-7-formyl-1,3-benzoxazol-2-yl)anilino]prop-2-enoxy]piperidine-1-carboxylate

C28H30N4O5 — CID 118900194

About tert-butyl 4-[2-[4-(5-cyano-7-formyl-1,3-benzoxazol-2-yl)anilino]prop-2-enoxy]piperidine-1-carboxylate

tert-butyl 4-[2-[4-(5-cyano-7-formyl-1,3-benzoxazol-2-yl)anilino]prop-2-enoxy]piperidine-1-carboxylate (PubChem CID 118900194) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(5-cyano-7-formyl-1,3-benzoxazol-2-yl)anilino]prop-2-enoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-(5-cyano-7-formyl-1,3-benzoxazol-2-yl)anilino]prop-2-enoxy]piperidine-1-carboxylate
• PubChem CID: 118900194
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: tert-butyl 4-[2-[4-(5-cyano-7-formyl-1,3-benzoxazol-2-yl)anilino]prop-2-enoxy]piperidine-1-carboxylate
• SMILES: C=C(COC1CCN(C(=O)OC(C)(C)C)CC1)Nc1ccc(-c2nc3cc(C#N)cc(C=O)c3o2)cc1
• InChI: InChI=1S/C28H30N4O5/c1-18(17-35-23-9-11-32(12-10-23)27(34)37-28(2,3)4)30-22-7-5-20(6-8-22)26-31-24-14-19(15-29)13-21(16-33)25(24)36-26/h5-8,13-14,16,23,30H,1,9-12,17H2,2-4H3
• InChIKey: BDTKIYIHUHUBLA-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 117.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(5-cyano-7-formyl-1,3-benzoxazol-2-yl)anilino]prop-2-enoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[4-(5-cyano-7-formyl-1,3-benzoxazol-2-yl)anilino]prop-2-enoxy]piperidine-1-carboxylate (CID 118900194) is tert-butyl 4-[2-[4-(5-cyano-7-formyl-1,3-benzoxazol-2-yl)anilino]prop-2-enoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[4-(5-cyano-7-formyl-1,3-benzoxazol-2-yl)anilino]prop-2-enoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[4-(5-cyano-7-formyl-1,3-benzoxazol-2-yl)anilino]prop-2-enoxy]piperidine-1-carboxylate is C=C(COC1CCN(C(=O)OC(C)(C)C)CC1)Nc1ccc(-c2nc3cc(C#N)cc(C=O)c3o2)cc1.

What is the InChIKey of tert-butyl 4-[2-[4-(5-cyano-7-formyl-1,3-benzoxazol-2-yl)anilino]prop-2-enoxy]piperidine-1-carboxylate?

The InChIKey is BDTKIYIHUHUBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-18(17-35-23-9-11-32(12-10-23)27(34)37-28(2,3)4)30-22-7-5-20(6-8-22)26-31-24-14-19(15-29)13-21(16-33)25(24)36-26/h5-8,13-14,16,23,30H,1,9-12,17H2,2-4H3.

What are the key properties of tert-butyl 4-[2-[4-(5-cyano-7-formyl-1,3-benzoxazol-2-yl)anilino]prop-2-enoxy]piperidine-1-carboxylate?

tert-butyl 4-[2-[4-(5-cyano-7-formyl-1,3-benzoxazol-2-yl)anilino]prop-2-enoxy]piperidine-1-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-(5-cyano-7-formyl-1,3-benzoxazol-2-yl)anilino]prop-2-enoxy]piperidine-1-carboxylate is sourced from PubChem (CID 118900194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).