(2,3,4,5,6-pentafluorophenyl) (2R)-4-[[tert-butyl(dimethyl)silyl]oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoate

C30H33F8N3O6Si — CID 46218073

About (2,3,4,5,6-pentafluorophenyl) (2R)-4-[[tert-butyl(dimethyl)silyl]oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoate

(2,3,4,5,6-pentafluorophenyl) (2R)-4-[[tert-butyl(dimethyl)silyl]oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoate (PubChem CID 46218073) has the molecular formula C30H33F8N3O6Si and a molecular weight of 711.68 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2R)-4-[[tert-butyl(dimethyl)silyl]oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) (2R)-4-[[tert-butyl(dimethyl)silyl]oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoate
• PubChem CID: 46218073
• Molecular Formula: C30H33F8N3O6Si
• Molecular Weight: 711.68 g/mol
• Exact Mass: 711.20
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) (2R)-4-[[tert-butyl(dimethyl)silyl]oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoate
• SMILES: CC(C)(C)OC(=O)N(O[Si](C)(C)C(C)(C)C)C(=O)C[C@@H](Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C30H33F8N3O6Si/c1-27(2,3)46-26(44)41(47-48(7,8)28(4,5)6)18(42)14-16(25(43)45-24-22(34)20(32)19(31)21(33)23(24)35)13-15-9-11-17(12-10-15)29(39-40-29)30(36,37)38/h9-12,16H,13-14H2,1-8H3/t16-/m1/s1
• InChIKey: IHNBZMGPHIXHRM-MRXNPFEDSA-N
• XLogP: 8.42
• TPSA: 106.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.68
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2R)-4-[[tert-butyl(dimethyl)silyl]oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2R)-4-[[tert-butyl(dimethyl)silyl]oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoate (CID 46218073) is (2,3,4,5,6-pentafluorophenyl) (2R)-4-[[tert-butyl(dimethyl)silyl]oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2R)-4-[[tert-butyl(dimethyl)silyl]oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2R)-4-[[tert-butyl(dimethyl)silyl]oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoate is CC(C)(C)OC(=O)N(O[Si](C)(C)C(C)(C)C)C(=O)C[C@@H](Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2R)-4-[[tert-butyl(dimethyl)silyl]oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoate?

The InChIKey is IHNBZMGPHIXHRM-MRXNPFEDSA-N. The full InChI is InChI=1S/C30H33F8N3O6Si/c1-27(2,3)46-26(44)41(47-48(7,8)28(4,5)6)18(42)14-16(25(43)45-24-22(34)20(32)19(31)21(33)23(24)35)13-15-9-11-17(12-10-15)29(39-40-29)30(36,37)38/h9-12,16H,13-14H2,1-8H3/t16-/m1/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2R)-4-[[tert-butyl(dimethyl)silyl]oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoate?

(2,3,4,5,6-pentafluorophenyl) (2R)-4-[[tert-butyl(dimethyl)silyl]oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoate has a molecular weight of 711.68 g/mol, XLogP of 8.42, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) (2R)-4-[[tert-butyl(dimethyl)silyl]oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoate is sourced from PubChem (CID 46218073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).