tert-butyl (3R)-3-[[4-(ethylamino)-5-nitro-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate

C23H33F3N4O5 — CID 58376069

About tert-butyl (3R)-3-[[4-(ethylamino)-5-nitro-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-(ethylamino)-5-nitro-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 58376069) has the molecular formula C23H33F3N4O5 and a molecular weight of 502.53 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-(ethylamino)-5-nitro-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-(ethylamino)-5-nitro-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
• PubChem CID: 58376069
• Molecular Formula: C23H33F3N4O5
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.24
• IUPAC Name: tert-butyl (3R)-3-[[4-(ethylamino)-5-nitro-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
• SMILES: CCNc1cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H33F3N4O5/c1-7-27-18-12-17(23(24,25)26)16(11-19(18)30(33)34)20(31)29(14(2)3)15-9-8-10-28(13-15)21(32)35-22(4,5)6/h11-12,14-15,27H,7-10,13H2,1-6H3/t15-/m1/s1
• InChIKey: DJHXJVREYYBLIG-OAHLLOKOSA-N
• XLogP: 5.30
• TPSA: 105.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-(ethylamino)-5-nitro-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[4-(ethylamino)-5-nitro-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 58376069) is tert-butyl (3R)-3-[[4-(ethylamino)-5-nitro-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[4-(ethylamino)-5-nitro-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[4-(ethylamino)-5-nitro-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate is CCNc1cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1[N+](=O)[O-].

What is the InChIKey of tert-butyl (3R)-3-[[4-(ethylamino)-5-nitro-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?

The InChIKey is DJHXJVREYYBLIG-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H33F3N4O5/c1-7-27-18-12-17(23(24,25)26)16(11-19(18)30(33)34)20(31)29(14(2)3)15-9-8-10-28(13-15)21(32)35-22(4,5)6/h11-12,14-15,27H,7-10,13H2,1-6H3/t15-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[4-(ethylamino)-5-nitro-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[4-(ethylamino)-5-nitro-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 502.53 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-(ethylamino)-5-nitro-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 58376069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).