tert-butyl (1S,2R,3R)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate

C23H23F3N2O5S2 — CID 67524730

About tert-butyl (1S,2R,3R)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate

tert-butyl (1S,2R,3R)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate (PubChem CID 67524730) has the molecular formula C23H23F3N2O5S2 and a molecular weight of 528.57 g/mol. Its IUPAC name is tert-butyl (1S,2R,3R)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,2R,3R)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate
• PubChem CID: 67524730
• Molecular Formula: C23H23F3N2O5S2
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.10
• IUPAC Name: tert-butyl (1S,2R,3R)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate
• SMILES: C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H23F3N2O5S2/c1-13-19(14-8-6-5-7-9-14)22(13,20(29)32-21(2,3)4)28-35(30,31)18-11-10-16(34-18)15-12-17(33-27-15)23(24,25)26/h5-13,19,28H,1-4H3/t13-,19-,22+/m1/s1
• InChIKey: LHUDTQOVXQQWPB-PXROXKMBSA-N
• XLogP: 5.21
• TPSA: 98.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,3R)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate?

The IUPAC name of tert-butyl (1S,2R,3R)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate (CID 67524730) is tert-butyl (1S,2R,3R)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate.

What is the SMILES notation for tert-butyl (1S,2R,3R)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate?

The canonical SMILES for tert-butyl (1S,2R,3R)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate is C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (1S,2R,3R)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate?

The InChIKey is LHUDTQOVXQQWPB-PXROXKMBSA-N. The full InChI is InChI=1S/C23H23F3N2O5S2/c1-13-19(14-8-6-5-7-9-14)22(13,20(29)32-21(2,3)4)28-35(30,31)18-11-10-16(34-18)15-12-17(33-27-15)23(24,25)26/h5-13,19,28H,1-4H3/t13-,19-,22+/m1/s1.

What are the key properties of tert-butyl (1S,2R,3R)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate?

tert-butyl (1S,2R,3R)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate has a molecular weight of 528.57 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,2R,3R)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 67524730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).