ethyl N-[(3R)-3-[[2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamate

C27H28BrFN4O8S — CID 140851137

About ethyl N-[(3R)-3-[[2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamate

ethyl N-[(3R)-3-[[2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamate (PubChem CID 140851137) has the molecular formula C27H28BrFN4O8S and a molecular weight of 667.51 g/mol. Its IUPAC name is ethyl N-[(3R)-3-[[2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamate.

Molecular Properties

• Compound Name: ethyl N-[(3R)-3-[[2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamate
• PubChem CID: 140851137
• Molecular Formula: C27H28BrFN4O8S
• Molecular Weight: 667.51 g/mol
• Exact Mass: 666.08
• IUPAC Name: ethyl N-[(3R)-3-[[2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamate
• SMILES: CCOC(=O)NS(=O)(=O)N1CC[C@@H](N(Cc2ccc(F)cc2)C(=O)CN2C(=O)O[C@@]3(CCc4cc(Br)ccc43)C2=O)C1
• InChI: InChI=1S/C27H28BrFN4O8S/c1-2-40-25(36)30-42(38,39)31-12-10-21(15-31)32(14-17-3-6-20(29)7-4-17)23(34)16-33-24(35)27(41-26(33)37)11-9-18-13-19(28)5-8-22(18)27/h3-8,13,21H,2,9-12,14-16H2,1H3,(H,30,36)/t21-,27-/m1/s1
• InChIKey: YMOMGOHONHCENJ-JIPXPUAJSA-N
• XLogP: 2.80
• TPSA: 142.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.51
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3R)-3-[[2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamate?

The IUPAC name of ethyl N-[(3R)-3-[[2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamate (CID 140851137) is ethyl N-[(3R)-3-[[2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamate.

What is the SMILES notation for ethyl N-[(3R)-3-[[2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamate?

The canonical SMILES for ethyl N-[(3R)-3-[[2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamate is CCOC(=O)NS(=O)(=O)N1CC[C@@H](N(Cc2ccc(F)cc2)C(=O)CN2C(=O)O[C@@]3(CCc4cc(Br)ccc43)C2=O)C1.

What is the InChIKey of ethyl N-[(3R)-3-[[2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamate?

The InChIKey is YMOMGOHONHCENJ-JIPXPUAJSA-N. The full InChI is InChI=1S/C27H28BrFN4O8S/c1-2-40-25(36)30-42(38,39)31-12-10-21(15-31)32(14-17-3-6-20(29)7-4-17)23(34)16-33-24(35)27(41-26(33)37)11-9-18-13-19(28)5-8-22(18)27/h3-8,13,21H,2,9-12,14-16H2,1H3,(H,30,36)/t21-,27-/m1/s1.

What are the key properties of ethyl N-[(3R)-3-[[2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamate?

ethyl N-[(3R)-3-[[2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamate has a molecular weight of 667.51 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(3R)-3-[[2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]pyrrolidin-1-yl]sulfonylcarbamate is sourced from PubChem (CID 140851137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).