tert-butyl 4-[2-[6-(4-cyanophenoxy)-7-formyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

C27H29N3O5 — CID 58018968

About tert-butyl 4-[2-[6-(4-cyanophenoxy)-7-formyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[6-(4-cyanophenoxy)-7-formyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 58018968) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is tert-butyl 4-[2-[6-(4-cyanophenoxy)-7-formyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[6-(4-cyanophenoxy)-7-formyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 58018968
• Molecular Formula: C27H29N3O5
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.21
• IUPAC Name: tert-butyl 4-[2-[6-(4-cyanophenoxy)-7-formyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CCc2noc3c(C=O)c(Oc4ccc(C#N)cc4)ccc23)CC1
• InChI: InChI=1S/C27H29N3O5/c1-27(2,3)34-26(32)30-14-12-18(13-15-30)6-10-23-21-9-11-24(22(17-31)25(21)35-29-23)33-20-7-4-19(16-28)5-8-20/h4-5,7-9,11,17-18H,6,10,12-15H2,1-3H3
• InChIKey: LNGMKIVCFMHFAD-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 105.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[6-(4-cyanophenoxy)-7-formyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[6-(4-cyanophenoxy)-7-formyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (CID 58018968) is tert-butyl 4-[2-[6-(4-cyanophenoxy)-7-formyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[6-(4-cyanophenoxy)-7-formyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[6-(4-cyanophenoxy)-7-formyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCc2noc3c(C=O)c(Oc4ccc(C#N)cc4)ccc23)CC1.

What is the InChIKey of tert-butyl 4-[2-[6-(4-cyanophenoxy)-7-formyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is LNGMKIVCFMHFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-27(2,3)34-26(32)30-14-12-18(13-15-30)6-10-23-21-9-11-24(22(17-31)25(21)35-29-23)33-20-7-4-19(16-28)5-8-20/h4-5,7-9,11,17-18H,6,10,12-15H2,1-3H3.

What are the key properties of tert-butyl 4-[2-[6-(4-cyanophenoxy)-7-formyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[6-(4-cyanophenoxy)-7-formyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[6-(4-cyanophenoxy)-7-formyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58018968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).