tert-butyl 4-[2-[7-methyl-6-(pyridin-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

C26H33N3O4 — CID 68920979

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

tert-butyl 4-[2-[7-methyl-6-(pyridin-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 68920979) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is tert-butyl 4-[2-[7-methyl-6-(pyridin-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[7-methyl-6-(pyridin-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 68920979
• Molecular Formula: C26H33N3O4
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.25
• IUPAC Name: tert-butyl 4-[2-[7-methyl-6-(pyridin-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• SMILES: Cc1c(OCc2ccccn2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12
• InChI: InChI=1S/C26H33N3O4/c1-18-23(31-17-20-7-5-6-14-27-20)11-9-21-22(28-33-24(18)21)10-8-19-12-15-29(16-13-19)25(30)32-26(2,3)4/h5-7,9,11,14,19H,8,10,12-13,15-17H2,1-4H3
• InChIKey: QWQJTEJGTMFWKX-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 77.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[2-[7-methyl-6-(pyridin-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (CID 68920979) is tert-butyl 4-[2-[7-methyl-6-(pyridin-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[2-[7-methyl-6-(pyridin-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is Cc1c(OCc2ccccn2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12.

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

The InChIKey is QWQJTEJGTMFWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-18-23(31-17-20-7-5-6-14-27-20)11-9-21-22(28-33-24(18)21)10-8-19-12-15-29(16-13-19)25(30)32-26(2,3)4/h5-7,9,11,14,19H,8,10,12-13,15-17H2,1-4H3.

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

tert-butyl 4-[2-[7-methyl-6-(pyridin-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 5.69, 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-[7-methyl-6-(pyridin-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 68920979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).