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

C29H30BrFN2O6 — CID 118957714

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

butyl 3-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclobutane-1-carboxylate (PubChem CID 118957714) has the molecular formula C29H30BrFN2O6 and a molecular weight of 601.47 g/mol. Its IUPAC name is butyl 3-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: butyl 3-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclobutane-1-carboxylate
• PubChem CID: 118957714
• Molecular Formula: C29H30BrFN2O6
• Molecular Weight: 601.47 g/mol
• Exact Mass: 600.13
• IUPAC Name: butyl 3-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclobutane-1-carboxylate
• SMILES: CCCCOC(=O)C1CC(N(Cc2ccc(F)cc2)C(=O)CN2C(=O)OC3(CCc4cc(Br)ccc43)C2=O)C1
• InChI: InChI=1S/C29H30BrFN2O6/c1-2-3-12-38-26(35)20-14-23(15-20)32(16-18-4-7-22(31)8-5-18)25(34)17-33-27(36)29(39-28(33)37)11-10-19-13-21(30)6-9-24(19)29/h4-9,13,20,23H,2-3,10-12,14-17H2,1H3
• InChIKey: FLLAYNGZHWZNEG-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.47
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of butyl 3-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclobutane-1-carboxylate (CID 118957714) is butyl 3-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclobutane-1-carboxylate.

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

The canonical SMILES for butyl 3-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclobutane-1-carboxylate is CCCCOC(=O)C1CC(N(Cc2ccc(F)cc2)C(=O)CN2C(=O)OC3(CCc4cc(Br)ccc43)C2=O)C1.

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

The InChIKey is FLLAYNGZHWZNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrFN2O6/c1-2-3-12-38-26(35)20-14-23(15-20)32(16-18-4-7-22(31)8-5-18)25(34)17-33-27(36)29(39-28(33)37)11-10-19-13-21(30)6-9-24(19)29/h4-9,13,20,23H,2-3,10-12,14-17H2,1H3.

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

butyl 3-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclobutane-1-carboxylate has a molecular weight of 601.47 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 3-[[2-(6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 118957714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).