tert-butyl (3R)-3-[[2-[(2-ethoxy-2-oxoethoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C34H50F3N3O9 — CID 91531727

About tert-butyl (3R)-3-[[2-[(2-ethoxy-2-oxoethoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[2-[(2-ethoxy-2-oxoethoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 91531727) has the molecular formula C34H50F3N3O9 and a molecular weight of 701.78 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-[(2-ethoxy-2-oxoethoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[2-[(2-ethoxy-2-oxoethoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• PubChem CID: 91531727
• Molecular Formula: C34H50F3N3O9
• Molecular Weight: 701.78 g/mol
• Exact Mass: 701.35
• IUPAC Name: tert-butyl (3R)-3-[[2-[(2-ethoxy-2-oxoethoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• SMILES: CCOC(=O)COCC1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2N(CCCCOC)C1=O
• InChI: InChI=1S/C34H50F3N3O9/c1-9-47-28(41)20-46-21-33(7)30(43)39(15-10-11-16-45-8)26-17-24(25(34(35,36)37)18-27(26)48-33)29(42)40(22(2)3)23-13-12-14-38(19-23)31(44)49-32(4,5)6/h17-18,22-23H,9-16,19-21H2,1-8H3/t23-,33?/m1/s1
• InChIKey: FWUYYGHPYLYNKF-PXWGLLCJSA-N
• XLogP: 5.45
• TPSA: 124.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.78
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[[2-[(2-ethoxy-2-oxoethoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[2-[(2-ethoxy-2-oxoethoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 91531727) is tert-butyl (3R)-3-[[2-[(2-ethoxy-2-oxoethoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[2-[(2-ethoxy-2-oxoethoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[2-[(2-ethoxy-2-oxoethoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CCOC(=O)COCC1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2N(CCCCOC)C1=O.

What is the InChIKey of tert-butyl (3R)-3-[[2-[(2-ethoxy-2-oxoethoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The InChIKey is FWUYYGHPYLYNKF-PXWGLLCJSA-N. The full InChI is InChI=1S/C34H50F3N3O9/c1-9-47-28(41)20-46-21-33(7)30(43)39(15-10-11-16-45-8)26-17-24(25(34(35,36)37)18-27(26)48-33)29(42)40(22(2)3)23-13-12-14-38(19-23)31(44)49-32(4,5)6/h17-18,22-23H,9-16,19-21H2,1-8H3/t23-,33?/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[2-[(2-ethoxy-2-oxoethoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[2-[(2-ethoxy-2-oxoethoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 701.78 g/mol, XLogP of 5.45, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[2-[(2-ethoxy-2-oxoethoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 91531727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).