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

C28H37FN2O6 — CID 168884334

About methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]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]amino]acetate (PubChem CID 168884334) has the molecular formula C28H37FN2O6 and a molecular weight of 516.61 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]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]amino]acetate
• PubChem CID: 168884334
• Molecular Formula: C28H37FN2O6
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.26
• 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]amino]acetate
• SMILES: COC(=O)CNc1c(OCc2ccccc2)cc2c(c1F)CC(CN(CC(C)C)C(=O)OC(C)(C)C)O2
• InChI: InChI=1S/C28H37FN2O6/c1-18(2)15-31(27(33)37-28(3,4)5)16-20-12-21-22(36-20)13-23(35-17-19-10-8-7-9-11-19)26(25(21)29)30-14-24(32)34-6/h7-11,13,18,20,30H,12,14-17H2,1-6H3
• InChIKey: LLLUJVDJJCPCAR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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]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]amino]acetate (CID 168884334) is methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]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]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]amino]acetate is COC(=O)CNc1c(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]amino]acetate?

The InChIKey is LLLUJVDJJCPCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN2O6/c1-18(2)15-31(27(33)37-28(3,4)5)16-20-12-21-22(36-20)13-23(35-17-19-10-8-7-9-11-19)26(25(21)29)30-14-24(32)34-6/h7-11,13,18,20,30H,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]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]amino]acetate has a molecular weight of 516.61 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 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]amino]acetate is sourced from PubChem (CID 168884334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).