tert-butyl (3R)-3-[ethyl-[4-(4-methoxybutyl)-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate

C32H46F3N3O7 — CID 70837166

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

tert-butyl (3R)-3-[ethyl-[4-(4-methoxybutyl)-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 70837166) has the molecular formula C32H46F3N3O7 and a molecular weight of 641.73 g/mol. Its IUPAC name is tert-butyl (3R)-3-[ethyl-[4-(4-methoxybutyl)-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[ethyl-[4-(4-methoxybutyl)-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 70837166
• Molecular Formula: C32H46F3N3O7
• Molecular Weight: 641.73 g/mol
• Exact Mass: 641.33
• IUPAC Name: tert-butyl (3R)-3-[ethyl-[4-(4-methoxybutyl)-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CCN(C(=O)c1cc2c(cc1C(F)(F)F)OC(C1CCOCC1)C(=O)N2CCCCOC)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C32H46F3N3O7/c1-6-37(22-10-9-13-36(20-22)30(41)45-31(2,3)4)28(39)23-18-25-26(19-24(23)32(33,34)35)44-27(21-11-16-43-17-12-21)29(40)38(25)14-7-8-15-42-5/h18-19,21-22,27H,6-17,20H2,1-5H3/t22-,27?/m1/s1
• InChIKey: GDCMNGOVEDHKJR-XVPAFAEQSA-N
• XLogP: 5.51
• TPSA: 97.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.73
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-3-[ethyl-[4-(4-methoxybutyl)-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[ethyl-[4-(4-methoxybutyl)-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate (CID 70837166) is tert-butyl (3R)-3-[ethyl-[4-(4-methoxybutyl)-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R)-3-[ethyl-[4-(4-methoxybutyl)-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate is CCN(C(=O)c1cc2c(cc1C(F)(F)F)OC(C1CCOCC1)C(=O)N2CCCCOC)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.

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

The InChIKey is GDCMNGOVEDHKJR-XVPAFAEQSA-N. The full InChI is InChI=1S/C32H46F3N3O7/c1-6-37(22-10-9-13-36(20-22)30(41)45-31(2,3)4)28(39)23-18-25-26(19-24(23)32(33,34)35)44-27(21-11-16-43-17-12-21)29(40)38(25)14-7-8-15-42-5/h18-19,21-22,27H,6-17,20H2,1-5H3/t22-,27?/m1/s1.

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

tert-butyl (3R)-3-[ethyl-[4-(4-methoxybutyl)-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 641.73 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[ethyl-[4-(4-methoxybutyl)-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 70837166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).