tert-butyl 3-(4-phenylmethoxy-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C30H32N4O4 — CID 142396302

About tert-butyl 3-(4-phenylmethoxy-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(4-phenylmethoxy-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 142396302) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is tert-butyl 3-(4-phenylmethoxy-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(4-phenylmethoxy-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 142396302
• Molecular Formula: C30H32N4O4
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.24
• IUPAC Name: tert-butyl 3-(4-phenylmethoxy-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CN(c1nc3c(OCc4ccccc4)ccc(-c4ccccn4)c3o1)C2
• InChI: InChI=1S/C30H32N4O4/c1-30(2,3)38-29(35)34-21-12-13-22(34)18-33(17-21)28-32-26-25(36-19-20-9-5-4-6-10-20)15-14-23(27(26)37-28)24-11-7-8-16-31-24/h4-11,14-16,21-22H,12-13,17-19H2,1-3H3
• InChIKey: RYLWLSKEOZVYAS-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 80.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-phenylmethoxy-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-(4-phenylmethoxy-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 142396302) is tert-butyl 3-(4-phenylmethoxy-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-(4-phenylmethoxy-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-(4-phenylmethoxy-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc3c(OCc4ccccc4)ccc(-c4ccccn4)c3o1)C2.

What is the InChIKey of tert-butyl 3-(4-phenylmethoxy-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is RYLWLSKEOZVYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-30(2,3)38-29(35)34-21-12-13-22(34)18-33(17-21)28-32-26-25(36-19-20-9-5-4-6-10-20)15-14-23(27(26)37-28)24-11-7-8-16-31-24/h4-11,14-16,21-22H,12-13,17-19H2,1-3H3.

What are the key properties of tert-butyl 3-(4-phenylmethoxy-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-(4-phenylmethoxy-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(4-phenylmethoxy-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 142396302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).