tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate

C25H33FN2O4 — CID 168884573

About tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate

tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate (PubChem CID 168884573) has the molecular formula C25H33FN2O4 and a molecular weight of 444.55 g/mol. Its IUPAC name is tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate
• PubChem CID: 168884573
• Molecular Formula: C25H33FN2O4
• Molecular Weight: 444.55 g/mol
• Exact Mass: 444.24
• IUPAC Name: tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate
• SMILES: CC(C)CN(CC1Cc2c(cc(OCc3ccccc3)c(N)c2F)O1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H33FN2O4/c1-16(2)13-28(24(29)32-25(3,4)5)14-18-11-19-20(31-18)12-21(23(27)22(19)26)30-15-17-9-7-6-8-10-17/h6-10,12,16,18H,11,13-15,27H2,1-5H3
• InChIKey: ILMDUSNSZPPEMD-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 74.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.55
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate?

The IUPAC name of tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate (CID 168884573) is tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate.

What is the SMILES notation for tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate?

The canonical SMILES for tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate is CC(C)CN(CC1Cc2c(cc(OCc3ccccc3)c(N)c2F)O1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate?

The InChIKey is ILMDUSNSZPPEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O4/c1-16(2)13-28(24(29)32-25(3,4)5)14-18-11-19-20(31-18)12-21(23(27)22(19)26)30-15-17-9-7-6-8-10-17/h6-10,12,16,18H,11,13-15,27H2,1-5H3.

What are the key properties of tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate?

tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate has a molecular weight of 444.55 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5-amino-4-fluoro-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 168884573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).