tert-butyl 4-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexane-1-carboxylate

C31H34BrFN2O6 — CID 118957282

About tert-butyl 4-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexane-1-carboxylate

tert-butyl 4-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexane-1-carboxylate (PubChem CID 118957282) has the molecular formula C31H34BrFN2O6 and a molecular weight of 629.52 g/mol. Its IUPAC name is tert-butyl 4-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexane-1-carboxylate
• PubChem CID: 118957282
• Molecular Formula: C31H34BrFN2O6
• Molecular Weight: 629.52 g/mol
• Exact Mass: 628.16
• IUPAC Name: tert-butyl 4-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)C1CCC(N(Cc2ccc(F)cc2)C(=O)CN2C(=O)OC3(CCc4cc(Br)ccc43)C2=O)CC1
• InChI: InChI=1S/C31H34BrFN2O6/c1-30(2,3)40-27(37)20-6-11-24(12-7-20)34(17-19-4-9-23(33)10-5-19)26(36)18-35-28(38)31(41-29(35)39)15-14-21-16-22(32)8-13-25(21)31/h4-5,8-10,13,16,20,24H,6-7,11-12,14-15,17-18H2,1-3H3
• InChIKey: RGXHGLDYFNKFFZ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.52
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexane-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexane-1-carboxylate (CID 118957282) is tert-butyl 4-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(N(Cc2ccc(F)cc2)C(=O)CN2C(=O)OC3(CCc4cc(Br)ccc43)C2=O)CC1.

What is the InChIKey of tert-butyl 4-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexane-1-carboxylate?

The InChIKey is RGXHGLDYFNKFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrFN2O6/c1-30(2,3)40-27(37)20-6-11-24(12-7-20)34(17-19-4-9-23(33)10-5-19)26(36)18-35-28(38)31(41-29(35)39)15-14-21-16-22(32)8-13-25(21)31/h4-5,8-10,13,16,20,24H,6-7,11-12,14-15,17-18H2,1-3H3.

What are the key properties of tert-butyl 4-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexane-1-carboxylate?

tert-butyl 4-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexane-1-carboxylate has a molecular weight of 629.52 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 118957282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).