[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(4-bromophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C26H30BrF3N2O7S — CID 126506283

About [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(4-bromophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(4-bromophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 126506283) has the molecular formula C26H30BrF3N2O7S and a molecular weight of 651.50 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(4-bromophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(4-bromophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
• PubChem CID: 126506283
• Molecular Formula: C26H30BrF3N2O7S
• Molecular Weight: 651.50 g/mol
• Exact Mass: 650.09
• IUPAC Name: [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(4-bromophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
• SMILES: COc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CN(S(=O)(=O)c2ccc(Br)cc2)CCO3)C(F)(F)F)cc1
• InChI: InChI=1S/C26H30BrF3N2O7S/c1-36-21-6-2-19(3-7-21)16-37-17-23(26(28,29)30)39-24(33)31-12-10-25(11-13-31)18-32(14-15-38-25)40(34,35)22-8-4-20(27)5-9-22/h2-9,23H,10-18H2,1H3/t23-/m1/s1
• InChIKey: IXROZHOLJAPWET-HSZRJFAPSA-N
• XLogP: 4.60
• TPSA: 94.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.50
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(4-bromophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

The IUPAC name of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(4-bromophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 126506283) is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(4-bromophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(4-bromophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

The canonical SMILES for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(4-bromophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is COc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CN(S(=O)(=O)c2ccc(Br)cc2)CCO3)C(F)(F)F)cc1.

What is the InChIKey of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(4-bromophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

The InChIKey is IXROZHOLJAPWET-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H30BrF3N2O7S/c1-36-21-6-2-19(3-7-21)16-37-17-23(26(28,29)30)39-24(33)31-12-10-25(11-13-31)18-32(14-15-38-25)40(34,35)22-8-4-20(27)5-9-22/h2-9,23H,10-18H2,1H3/t23-/m1/s1.

What are the key properties of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(4-bromophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(4-bromophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 651.50 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(4-bromophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 126506283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).