tert-butyl 4-[2-[5-[(4-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

C28H33N3O4 — CID 68922903

About tert-butyl 4-[2-[5-[(4-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[5-[(4-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 68922903) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-[(4-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[5-[(4-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 68922903
• Molecular Formula: C28H33N3O4
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.25
• IUPAC Name: tert-butyl 4-[2-[5-[(4-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• SMILES: Cc1cc(OCc2ccc(C#N)cc2)cc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12
• InChI: InChI=1S/C28H33N3O4/c1-19-15-23(33-18-22-7-5-21(17-29)6-8-22)16-24-25(30-35-26(19)24)10-9-20-11-13-31(14-12-20)27(32)34-28(2,3)4/h5-8,15-16,20H,9-14,18H2,1-4H3
• InChIKey: STLFBHAFOGCDHJ-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 88.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-[(4-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[5-[(4-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (CID 68922903) is tert-butyl 4-[2-[5-[(4-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[5-[(4-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[5-[(4-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is Cc1cc(OCc2ccc(C#N)cc2)cc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12.

What is the InChIKey of tert-butyl 4-[2-[5-[(4-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is STLFBHAFOGCDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-19-15-23(33-18-22-7-5-21(17-29)6-8-22)16-24-25(30-35-26(19)24)10-9-20-11-13-31(14-12-20)27(32)34-28(2,3)4/h5-8,15-16,20H,9-14,18H2,1-4H3.

What are the key properties of tert-butyl 4-[2-[5-[(4-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[5-[(4-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[5-[(4-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 68922903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).