tert-butyl (3R,4S)-3-[ethyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylate

C35H46F3N3O6 — CID 86656361

About tert-butyl (3R,4S)-3-[ethyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylate

tert-butyl (3R,4S)-3-[ethyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylate (PubChem CID 86656361) has the molecular formula C35H46F3N3O6 and a molecular weight of 661.76 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[ethyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-[ethyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylate
• PubChem CID: 86656361
• Molecular Formula: C35H46F3N3O6
• Molecular Weight: 661.76 g/mol
• Exact Mass: 661.33
• IUPAC Name: tert-butyl (3R,4S)-3-[ethyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylate
• SMILES: CCN(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCCCOC)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1c1ccccc1
• InChI: InChI=1S/C35H46F3N3O6/c1-8-40(28-22-39(32(44)47-33(2,3)4)18-16-24(28)23-14-10-9-11-15-23)30(42)25-20-27-29(21-26(25)35(36,37)38)46-34(5,6)31(43)41(27)17-12-13-19-45-7/h9-11,14-15,20-21,24,28H,8,12-13,16-19,22H2,1-7H3/t24-,28-/m0/s1
• InChIKey: MJGFKCXKSSYITQ-CUBQBAPOSA-N
• XLogP: 6.89
• TPSA: 88.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.76
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
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 (3R,4S)-3-[ethyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-3-[ethyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylate (CID 86656361) is tert-butyl (3R,4S)-3-[ethyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4S)-3-[ethyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4S)-3-[ethyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylate is CCN(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCCCOC)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1c1ccccc1.

What is the InChIKey of tert-butyl (3R,4S)-3-[ethyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylate?

The InChIKey is MJGFKCXKSSYITQ-CUBQBAPOSA-N. The full InChI is InChI=1S/C35H46F3N3O6/c1-8-40(28-22-39(32(44)47-33(2,3)4)18-16-24(28)23-14-10-9-11-15-23)30(42)25-20-27-29(21-26(25)35(36,37)38)46-34(5,6)31(43)41(27)17-12-13-19-45-7/h9-11,14-15,20-21,24,28H,8,12-13,16-19,22H2,1-7H3/t24-,28-/m0/s1.

What are the key properties of tert-butyl (3R,4S)-3-[ethyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylate?

tert-butyl (3R,4S)-3-[ethyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylate has a molecular weight of 661.76 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-[ethyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 86656361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).