tert-butyl N-[[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate

C33H33F2N3O6 — CID 58721932

About tert-butyl N-[[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate

tert-butyl N-[[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate (PubChem CID 58721932) has the molecular formula C33H33F2N3O6 and a molecular weight of 605.64 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate
• PubChem CID: 58721932
• Molecular Formula: C33H33F2N3O6
• Molecular Weight: 605.64 g/mol
• Exact Mass: 605.23
• IUPAC Name: tert-butyl N-[[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(CCCF)Cc1ccc(-c2ccc(N3C[C@H](CN4C(=O)c5ccccc5C4=O)OC3=O)cc2F)cc1
• InChI: InChI=1S/C33H33F2N3O6/c1-33(2,3)44-31(41)36(16-6-15-34)18-21-9-11-22(12-10-21)25-14-13-23(17-28(25)35)37-19-24(43-32(37)42)20-38-29(39)26-7-4-5-8-27(26)30(38)40/h4-5,7-14,17,24H,6,15-16,18-20H2,1-3H3/t24-/m1/s1
• InChIKey: GVWVUWOQVHMPKC-XMMPIXPASA-N
• XLogP: 6.21
• TPSA: 96.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.64
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate?

The IUPAC name of tert-butyl N-[[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate (CID 58721932) is tert-butyl N-[[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate.

What is the SMILES notation for tert-butyl N-[[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate?

The canonical SMILES for tert-butyl N-[[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate is CC(C)(C)OC(=O)N(CCCF)Cc1ccc(-c2ccc(N3C[C@H](CN4C(=O)c5ccccc5C4=O)OC3=O)cc2F)cc1.

What is the InChIKey of tert-butyl N-[[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate?

The InChIKey is GVWVUWOQVHMPKC-XMMPIXPASA-N. The full InChI is InChI=1S/C33H33F2N3O6/c1-33(2,3)44-31(41)36(16-6-15-34)18-21-9-11-22(12-10-21)25-14-13-23(17-28(25)35)37-19-24(43-32(37)42)20-38-29(39)26-7-4-5-8-27(26)30(38)40/h4-5,7-14,17,24H,6,15-16,18-20H2,1-3H3/t24-/m1/s1.

What are the key properties of tert-butyl N-[[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate?

tert-butyl N-[[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate has a molecular weight of 605.64 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate is sourced from PubChem (CID 58721932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).