tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate

C28H42ClN3O4 — CID 24816808

About tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate

tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate (PubChem CID 24816808) has the molecular formula C28H42ClN3O4 and a molecular weight of 520.11 g/mol. Its IUPAC name is tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate
• PubChem CID: 24816808
• Molecular Formula: C28H42ClN3O4
• Molecular Weight: 520.11 g/mol
• Exact Mass: 519.29
• IUPAC Name: tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate
• SMILES: CCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C28H42ClN3O4/c1-5-6-7-8-9-16-30-25(33)28(14-17-32(18-15-28)26(34)35-27(2,3)4)20-23-19-24(31-36-23)21-10-12-22(29)13-11-21/h10-13,23H,5-9,14-20H2,1-4H3,(H,30,33)
• InChIKey: JIDBIGAGZBBGKD-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.11
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
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 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate (CID 24816808) is tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate is CCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate?

The InChIKey is JIDBIGAGZBBGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42ClN3O4/c1-5-6-7-8-9-16-30-25(33)28(14-17-32(18-15-28)26(34)35-27(2,3)4)20-23-19-24(31-36-23)21-10-12-22(29)13-11-21/h10-13,23H,5-9,14-20H2,1-4H3,(H,30,33).

What are the key properties of tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate?

tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 520.11 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 24816808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).