tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide;1-iodo-3-(trifluoromethyl)benzene

C37H40F6IN5O9 — CID 158231159

About tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide;1-iodo-3-(trifluoromethyl)benzene

tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide;1-iodo-3-(trifluoromethyl)benzene (PubChem CID 158231159) has the molecular formula C37H40F6IN5O9 and a molecular weight of 939.64 g/mol. Its IUPAC name is tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide;1-iodo-3-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide;1-iodo-3-(trifluoromethyl)benzene
• PubChem CID: 158231159
• Molecular Formula: C37H40F6IN5O9
• Molecular Weight: 939.64 g/mol
• Exact Mass: 939.18
• IUPAC Name: tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide;1-iodo-3-(trifluoromethyl)benzene
• SMILES: CC(C)(C)OC(=O)[C@H](O)[C@H]1OCCNC1=O.FC(F)(F)c1cccc(I)c1.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(C(F)(F)F)c3)C2=O)cc1
• InChI: InChI=1S/C20H19F3N4O4.C10H17NO5.C7H4F3I/c21-20(22,23)12-2-1-3-14(10-12)27-8-9-31-16(19(27)30)15(28)18(29)26-13-6-4-11(5-7-13)17(24)25;1-10(2,3)16-9(14)6(12)7-8(13)11-4-5-15-7;8-7(9,10)5-2-1-3-6(11)4-5/h1-7,10,15-16,28H,8-9H2,(H3,24,25)(H,26,29);6-7,12H,4-5H2,1-3H3,(H,11,13);1-4H/t15-,16-;6-,7-;/m11./s1
• InChIKey: GEKABKNIIMZVQT-LJDOSUOUSA-N
• XLogP: 4.23
• TPSA: 213.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.64
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide;1-iodo-3-(trifluoromethyl)benzene?

The IUPAC name of tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide;1-iodo-3-(trifluoromethyl)benzene (CID 158231159) is tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide;1-iodo-3-(trifluoromethyl)benzene.

What is the SMILES notation for tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide;1-iodo-3-(trifluoromethyl)benzene?

The canonical SMILES for tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide;1-iodo-3-(trifluoromethyl)benzene is CC(C)(C)OC(=O)[C@H](O)[C@H]1OCCNC1=O.FC(F)(F)c1cccc(I)c1.[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(C(F)(F)F)c3)C2=O)cc1.

What is the InChIKey of tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide;1-iodo-3-(trifluoromethyl)benzene?

The InChIKey is GEKABKNIIMZVQT-LJDOSUOUSA-N. The full InChI is InChI=1S/C20H19F3N4O4.C10H17NO5.C7H4F3I/c21-20(22,23)12-2-1-3-14(10-12)27-8-9-31-16(19(27)30)15(28)18(29)26-13-6-4-11(5-7-13)17(24)25;1-10(2,3)16-9(14)6(12)7-8(13)11-4-5-15-7;8-7(9,10)5-2-1-3-6(11)4-5/h1-7,10,15-16,28H,8-9H2,(H3,24,25)(H,26,29);6-7,12H,4-5H2,1-3H3,(H,11,13);1-4H/t15-,16-;6-,7-;/m11./s1.

What are the key properties of tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide;1-iodo-3-(trifluoromethyl)benzene?

tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide;1-iodo-3-(trifluoromethyl)benzene has a molecular weight of 939.64 g/mol, XLogP of 4.23, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide;1-iodo-3-(trifluoromethyl)benzene is sourced from PubChem (CID 158231159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).