tert-butyl N-[1-[2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenyl]carbamate

C33H52N4O3 — CID 118264665

About tert-butyl N-[1-[2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenyl]carbamate

tert-butyl N-[1-[2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenyl]carbamate (PubChem CID 118264665) has the molecular formula C33H52N4O3 and a molecular weight of 552.80 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenyl]carbamate
• PubChem CID: 118264665
• Molecular Formula: C33H52N4O3
• Molecular Weight: 552.80 g/mol
• Exact Mass: 552.40
• IUPAC Name: tert-butyl N-[1-[2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenyl]carbamate
• SMILES: C=C(NC(=O)OC(C)(C)C)N1CCCC1c1nc(-c2ccc(CCCCCCCCCCCCCC)cc2)no1
• InChI: InChI=1S/C33H52N4O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-27-21-23-28(24-22-27)30-35-31(40-36-30)29-20-18-25-37(29)26(2)34-32(38)39-33(3,4)5/h21-24,29H,2,6-20,25H2,1,3-5H3,(H,34,38)
• InChIKey: OCMWITXUEGNGBG-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.80
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenyl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenyl]carbamate (CID 118264665) is tert-butyl N-[1-[2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenyl]carbamate is C=C(NC(=O)OC(C)(C)C)N1CCCC1c1nc(-c2ccc(CCCCCCCCCCCCCC)cc2)no1.

What is the InChIKey of tert-butyl N-[1-[2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenyl]carbamate?

The InChIKey is OCMWITXUEGNGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N4O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-27-21-23-28(24-22-27)30-35-31(40-36-30)29-20-18-25-37(29)26(2)34-32(38)39-33(3,4)5/h21-24,29H,2,6-20,25H2,1,3-5H3,(H,34,38).

What are the key properties of tert-butyl N-[1-[2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenyl]carbamate?

tert-butyl N-[1-[2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenyl]carbamate has a molecular weight of 552.80 g/mol, XLogP of 9.11, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenyl]carbamate is sourced from PubChem (CID 118264665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).