1-[4-[2-[3-(1,2-benzoxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]-3-methoxyphenyl]ethanone;(E)-but-2-enedioic acid

C29H32N2O8 — CID 86747091

About 1-[4-[2-[3-(1,2-benzoxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]-3-methoxyphenyl]ethanone;(E)-but-2-enedioic acid

1-[4-[2-[3-(1,2-benzoxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]-3-methoxyphenyl]ethanone;(E)-but-2-enedioic acid (PubChem CID 86747091) has the molecular formula C29H32N2O8 and a molecular weight of 536.58 g/mol. Its IUPAC name is 1-[4-[2-[3-(1,2-benzoxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]-3-methoxyphenyl]ethanone;(E)-but-2-enedioic acid.

Molecular Properties

• Compound Name: 1-[4-[2-[3-(1,2-benzoxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]-3-methoxyphenyl]ethanone;(E)-but-2-enedioic acid
• PubChem CID: 86747091
• Molecular Formula: C29H32N2O8
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.22
• IUPAC Name: 1-[4-[2-[3-(1,2-benzoxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]-3-methoxyphenyl]ethanone;(E)-but-2-enedioic acid
• SMILES: COc1cc(C(C)=O)ccc1OCCN1C2CCC1CC(c1noc3ccccc13)C2.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C25H28N2O4.C4H4O4/c1-16(28)17-7-10-23(24(15-17)29-2)30-12-11-27-19-8-9-20(27)14-18(13-19)25-21-5-3-4-6-22(21)31-26-25;5-3(6)1-2-4(7)8/h3-7,10,15,18-20H,8-9,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: XWSNFZLPHWJTNK-WLHGVMLRSA-N
• XLogP: 4.54
• TPSA: 139.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-(1,2-benzoxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]-3-methoxyphenyl]ethanone;(E)-but-2-enedioic acid?

The IUPAC name of 1-[4-[2-[3-(1,2-benzoxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]-3-methoxyphenyl]ethanone;(E)-but-2-enedioic acid (CID 86747091) is 1-[4-[2-[3-(1,2-benzoxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]-3-methoxyphenyl]ethanone;(E)-but-2-enedioic acid.

What is the SMILES notation for 1-[4-[2-[3-(1,2-benzoxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]-3-methoxyphenyl]ethanone;(E)-but-2-enedioic acid?

The canonical SMILES for 1-[4-[2-[3-(1,2-benzoxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]-3-methoxyphenyl]ethanone;(E)-but-2-enedioic acid is COc1cc(C(C)=O)ccc1OCCN1C2CCC1CC(c1noc3ccccc13)C2.O=C(O)/C=C/C(=O)O.

What is the InChIKey of 1-[4-[2-[3-(1,2-benzoxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]-3-methoxyphenyl]ethanone;(E)-but-2-enedioic acid?

The InChIKey is XWSNFZLPHWJTNK-WLHGVMLRSA-N. The full InChI is InChI=1S/C25H28N2O4.C4H4O4/c1-16(28)17-7-10-23(24(15-17)29-2)30-12-11-27-19-8-9-20(27)14-18(13-19)25-21-5-3-4-6-22(21)31-26-25;5-3(6)1-2-4(7)8/h3-7,10,15,18-20H,8-9,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of 1-[4-[2-[3-(1,2-benzoxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]-3-methoxyphenyl]ethanone;(E)-but-2-enedioic acid?

1-[4-[2-[3-(1,2-benzoxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]-3-methoxyphenyl]ethanone;(E)-but-2-enedioic acid has a molecular weight of 536.58 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-(1,2-benzoxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]-3-methoxyphenyl]ethanone;(E)-but-2-enedioic acid is sourced from PubChem (CID 86747091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).