tert-butyl N-[1-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]carbamate

C25H34N6O5 — CID 123277360

About tert-butyl N-[1-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]carbamate (PubChem CID 123277360) has the molecular formula C25H34N6O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]carbamate
• PubChem CID: 123277360
• Molecular Formula: C25H34N6O5
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.26
• IUPAC Name: tert-butyl N-[1-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(c2nnc(C3CCC4CN3C(=O)N4OCc3ccccc3)o2)CC1
• InChI: InChI=1S/C25H34N6O5/c1-25(2,3)36-23(32)26-18-11-13-29(14-12-18)22-28-27-21(35-22)20-10-9-19-15-30(20)24(33)31(19)34-16-17-7-5-4-6-8-17/h4-8,18-20H,9-16H2,1-3H3,(H,26,32)
• InChIKey: PVXSJMUTYGUEOD-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 113.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]carbamate (CID 123277360) is tert-butyl N-[1-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2nnc(C3CCC4CN3C(=O)N4OCc3ccccc3)o2)CC1.

What is the InChIKey of tert-butyl N-[1-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]carbamate?

The InChIKey is PVXSJMUTYGUEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O5/c1-25(2,3)36-23(32)26-18-11-13-29(14-12-18)22-28-27-21(35-22)20-10-9-19-15-30(20)24(33)31(19)34-16-17-7-5-4-6-8-17/h4-8,18-20H,9-16H2,1-3H3,(H,26,32).

What are the key properties of tert-butyl N-[1-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]carbamate has a molecular weight of 498.58 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 123277360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).