tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoate

C30H39N3O5 — CID 66678478

About tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoate

tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoate (PubChem CID 66678478) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoate
• PubChem CID: 66678478
• Molecular Formula: C30H39N3O5
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.29
• IUPAC Name: tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoate
• SMILES: COCc1cc(-c2nc(-c3cccc(COCCC(=O)OC(C)(C)C)c3)no2)ccc1N1CCCCC1C
• InChI: InChI=1S/C30H39N3O5/c1-21-9-6-7-15-33(21)26-13-12-24(18-25(26)20-35-5)29-31-28(32-38-29)23-11-8-10-22(17-23)19-36-16-14-27(34)37-30(2,3)4/h8,10-13,17-18,21H,6-7,9,14-16,19-20H2,1-5H3
• InChIKey: ULZOKZXBWNCPLP-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 86.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoate?

The IUPAC name of tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoate (CID 66678478) is tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoate?

The canonical SMILES for tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoate is COCc1cc(-c2nc(-c3cccc(COCCC(=O)OC(C)(C)C)c3)no2)ccc1N1CCCCC1C.

What is the InChIKey of tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoate?

The InChIKey is ULZOKZXBWNCPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O5/c1-21-9-6-7-15-33(21)26-13-12-24(18-25(26)20-35-5)29-31-28(32-38-29)23-11-8-10-22(17-23)19-36-16-14-27(34)37-30(2,3)4/h8,10-13,17-18,21H,6-7,9,14-16,19-20H2,1-5H3.

What are the key properties of tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoate?

tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoate has a molecular weight of 521.66 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoate is sourced from PubChem (CID 66678478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).