methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(2,2,2-trifluoroacetyl)amino]acetate

C30H36F4N2O7 — CID 168884383

About methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(2,2,2-trifluoroacetyl)amino]acetate

methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 168884383) has the molecular formula C30H36F4N2O7 and a molecular weight of 612.62 g/mol. Its IUPAC name is methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(2,2,2-trifluoroacetyl)amino]acetate
• PubChem CID: 168884383
• Molecular Formula: C30H36F4N2O7
• Molecular Weight: 612.62 g/mol
• Exact Mass: 612.25
• IUPAC Name: methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(2,2,2-trifluoroacetyl)amino]acetate
• SMILES: COC(=O)CN(C(=O)C(F)(F)F)c1c(OCc2ccccc2)cc2c(c1F)CC(CN(CC(C)C)C(=O)OC(C)(C)C)O2
• InChI: InChI=1S/C30H36F4N2O7/c1-18(2)14-35(28(39)43-29(3,4)5)15-20-12-21-22(42-20)13-23(41-17-19-10-8-7-9-11-19)26(25(21)31)36(16-24(37)40-6)27(38)30(32,33)34/h7-11,13,18,20H,12,14-17H2,1-6H3
• InChIKey: UVXCVRVQKBJYOI-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 94.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.62
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(2,2,2-trifluoroacetyl)amino]acetate?

The IUPAC name of methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(2,2,2-trifluoroacetyl)amino]acetate (CID 168884383) is methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(2,2,2-trifluoroacetyl)amino]acetate.

What is the SMILES notation for methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(2,2,2-trifluoroacetyl)amino]acetate?

The canonical SMILES for methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(2,2,2-trifluoroacetyl)amino]acetate is COC(=O)CN(C(=O)C(F)(F)F)c1c(OCc2ccccc2)cc2c(c1F)CC(CN(CC(C)C)C(=O)OC(C)(C)C)O2.

What is the InChIKey of methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(2,2,2-trifluoroacetyl)amino]acetate?

The InChIKey is UVXCVRVQKBJYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4N2O7/c1-18(2)14-35(28(39)43-29(3,4)5)15-20-12-21-22(42-20)13-23(41-17-19-10-8-7-9-11-19)26(25(21)31)36(16-24(37)40-6)27(38)30(32,33)34/h7-11,13,18,20H,12,14-17H2,1-6H3.

What are the key properties of methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(2,2,2-trifluoroacetyl)amino]acetate?

methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 612.62 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 168884383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).