1-O-tert-butyl 4-O-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl] 4-methylpiperidine-1,4-dicarboxylate

C24H31F3N2O5 — CID 88965510

About 1-O-tert-butyl 4-O-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl] 4-methylpiperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl] 4-methylpiperidine-1,4-dicarboxylate (PubChem CID 88965510) has the molecular formula C24H31F3N2O5 and a molecular weight of 484.52 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl] 4-methylpiperidine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 4-O-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl] 4-methylpiperidine-1,4-dicarboxylate
• PubChem CID: 88965510
• Molecular Formula: C24H31F3N2O5
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.22
• IUPAC Name: 1-O-tert-butyl 4-O-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl] 4-methylpiperidine-1,4-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C)(C(=O)OCN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CC1
• InChI: InChI=1S/C24H31F3N2O5/c1-22(2,3)34-21(32)28-12-10-23(4,11-13-28)20(31)33-15-29(19(30)24(25,26)27)18-14-17(18)16-8-6-5-7-9-16/h5-9,17-18H,10-15H2,1-4H3/t17-,18+/m0/s1
• InChIKey: PGQOEZJBUIXCOA-ZWKOTPCHSA-N
• XLogP: 4.47
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl] 4-methylpiperidine-1,4-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 4-O-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl] 4-methylpiperidine-1,4-dicarboxylate (CID 88965510) is 1-O-tert-butyl 4-O-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl] 4-methylpiperidine-1,4-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 4-O-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl] 4-methylpiperidine-1,4-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 4-O-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl] 4-methylpiperidine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCC(C)(C(=O)OCN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CC1.

What is the InChIKey of 1-O-tert-butyl 4-O-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl] 4-methylpiperidine-1,4-dicarboxylate?

The InChIKey is PGQOEZJBUIXCOA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H31F3N2O5/c1-22(2,3)34-21(32)28-12-10-23(4,11-13-28)20(31)33-15-29(19(30)24(25,26)27)18-14-17(18)16-8-6-5-7-9-16/h5-9,17-18H,10-15H2,1-4H3/t17-,18+/m0/s1.

What are the key properties of 1-O-tert-butyl 4-O-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl] 4-methylpiperidine-1,4-dicarboxylate?

1-O-tert-butyl 4-O-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl] 4-methylpiperidine-1,4-dicarboxylate has a molecular weight of 484.52 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 4-O-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl] 4-methylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 88965510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).