tert-butyl (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate

C27H40FN3O3 — CID 155618889

About tert-butyl (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate (PubChem CID 155618889) has the molecular formula C27H40FN3O3 and a molecular weight of 473.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate
• PubChem CID: 155618889
• Molecular Formula: C27H40FN3O3
• Molecular Weight: 473.63 g/mol
• Exact Mass: 473.31
• IUPAC Name: tert-butyl (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate
• SMILES: CCCCCCCCCc1ccc(C2=NOCC([C@@H]3CCCN3C(=O)OC(C)(C)C)=N2)cc1F
• InChI: InChI=1S/C27H40FN3O3/c1-5-6-7-8-9-10-11-13-20-15-16-21(18-22(20)28)25-29-23(19-33-30-25)24-14-12-17-31(24)26(32)34-27(2,3)4/h15-16,18,24H,5-14,17,19H2,1-4H3/t24-/m0/s1
• InChIKey: FEOPJFKIZPZVLR-DEOSSOPVSA-N
• XLogP: 6.65
• TPSA: 63.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.63
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate (CID 155618889) is tert-butyl (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate is CCCCCCCCCc1ccc(C2=NOCC([C@@H]3CCCN3C(=O)OC(C)(C)C)=N2)cc1F.

What is the InChIKey of tert-butyl (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate?

The InChIKey is FEOPJFKIZPZVLR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H40FN3O3/c1-5-6-7-8-9-10-11-13-20-15-16-21(18-22(20)28)25-29-23(19-33-30-25)24-14-12-17-31(24)26(32)34-27(2,3)4/h15-16,18,24H,5-14,17,19H2,1-4H3/t24-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 473.63 g/mol, XLogP of 6.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155618889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).