6-bromo-2,3-dihydro-1-benzofuran-3-amine;tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

C31H42Br2N2O9 — CID 160551656

About 6-bromo-2,3-dihydro-1-benzofuran-3-amine;tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

6-bromo-2,3-dihydro-1-benzofuran-3-amine;tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (PubChem CID 160551656) has the molecular formula C31H42Br2N2O9 and a molecular weight of 746.49 g/mol. Its IUPAC name is 6-bromo-2,3-dihydro-1-benzofuran-3-amine;tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.

Molecular Properties

• Compound Name: 6-bromo-2,3-dihydro-1-benzofuran-3-amine;tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
• PubChem CID: 160551656
• Molecular Formula: C31H42Br2N2O9
• Molecular Weight: 746.49 g/mol
• Exact Mass: 744.13
• IUPAC Name: 6-bromo-2,3-dihydro-1-benzofuran-3-amine;tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
• SMILES: CC(C)(C)OC(=O)NC1COc2cc(Br)ccc21.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NC1COc2cc(Br)ccc21
• InChI: InChI=1S/C13H16BrNO3.C10H18O5.C8H8BrNO/c1-13(2,3)18-12(16)15-10-7-17-11-6-8(14)4-5-9(10)11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;9-5-1-2-6-7(10)4-11-8(6)3-5/h4-6,10H,7H2,1-3H3,(H,15,16);1-6H3;1-3,7H,4,10H2
• InChIKey: QYDQRPOBLQQBQK-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 144.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.49
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,3-dihydro-1-benzofuran-3-amine;tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?

The IUPAC name of 6-bromo-2,3-dihydro-1-benzofuran-3-amine;tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (CID 160551656) is 6-bromo-2,3-dihydro-1-benzofuran-3-amine;tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.

What is the SMILES notation for 6-bromo-2,3-dihydro-1-benzofuran-3-amine;tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?

The canonical SMILES for 6-bromo-2,3-dihydro-1-benzofuran-3-amine;tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is CC(C)(C)OC(=O)NC1COc2cc(Br)ccc21.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NC1COc2cc(Br)ccc21.

What is the InChIKey of 6-bromo-2,3-dihydro-1-benzofuran-3-amine;tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?

The InChIKey is QYDQRPOBLQQBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3.C10H18O5.C8H8BrNO/c1-13(2,3)18-12(16)15-10-7-17-11-6-8(14)4-5-9(10)11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;9-5-1-2-6-7(10)4-11-8(6)3-5/h4-6,10H,7H2,1-3H3,(H,15,16);1-6H3;1-3,7H,4,10H2.

What are the key properties of 6-bromo-2,3-dihydro-1-benzofuran-3-amine;tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?

6-bromo-2,3-dihydro-1-benzofuran-3-amine;tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate has a molecular weight of 746.49 g/mol, XLogP of 8.12, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2,3-dihydro-1-benzofuran-3-amine;tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is sourced from PubChem (CID 160551656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).