tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(4-methoxypyridine-2-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate

C33H36FN3O4 — CID 177196854

About tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(4-methoxypyridine-2-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(4-methoxypyridine-2-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 177196854) has the molecular formula C33H36FN3O4 and a molecular weight of 557.67 g/mol. Its IUPAC name is tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(4-methoxypyridine-2-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(4-methoxypyridine-2-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 177196854
• Molecular Formula: C33H36FN3O4
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.27
• IUPAC Name: tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(4-methoxypyridine-2-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
• SMILES: COc1ccnc(C(=O)N[C@H](C)c2ccc(C(=C3CC4(C3)CN(C(=O)OC(C)(C)C)C4)c3ccc(F)cc3)cc2)c1
• InChI: InChI=1S/C33H36FN3O4/c1-21(36-30(38)28-16-27(40-5)14-15-35-28)22-6-8-23(9-7-22)29(24-10-12-26(34)13-11-24)25-17-33(18-25)19-37(20-33)31(39)41-32(2,3)4/h6-16,21H,17-20H2,1-5H3,(H,36,38)/t21-/m1/s1
• InChIKey: RMDXAVSKQLEYAM-OAQYLSRUSA-N
• XLogP: 6.55
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(4-methoxypyridine-2-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(4-methoxypyridine-2-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate (CID 177196854) is tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(4-methoxypyridine-2-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(4-methoxypyridine-2-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(4-methoxypyridine-2-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate is COc1ccnc(C(=O)N[C@H](C)c2ccc(C(=C3CC4(C3)CN(C(=O)OC(C)(C)C)C4)c3ccc(F)cc3)cc2)c1.

What is the InChIKey of tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(4-methoxypyridine-2-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate?

The InChIKey is RMDXAVSKQLEYAM-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H36FN3O4/c1-21(36-30(38)28-16-27(40-5)14-15-35-28)22-6-8-23(9-7-22)29(24-10-12-26(34)13-11-24)25-17-33(18-25)19-37(20-33)31(39)41-32(2,3)4/h6-16,21H,17-20H2,1-5H3,(H,36,38)/t21-/m1/s1.

What are the key properties of tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(4-methoxypyridine-2-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate?

tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(4-methoxypyridine-2-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 557.67 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(4-methoxypyridine-2-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 177196854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).