tert-butyl N-[3-[3-[7-bromo-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-5-yl]prop-2-ynoxy]propyl]carbamate

C23H26BrN3O7 — CID 147973561

About tert-butyl N-[3-[3-[7-bromo-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-5-yl]prop-2-ynoxy]propyl]carbamate

tert-butyl N-[3-[3-[7-bromo-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-5-yl]prop-2-ynoxy]propyl]carbamate (PubChem CID 147973561) has the molecular formula C23H26BrN3O7 and a molecular weight of 536.38 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[7-bromo-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-5-yl]prop-2-ynoxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[7-bromo-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-5-yl]prop-2-ynoxy]propyl]carbamate
• PubChem CID: 147973561
• Molecular Formula: C23H26BrN3O7
• Molecular Weight: 536.38 g/mol
• Exact Mass: 535.10
• IUPAC Name: tert-butyl N-[3-[3-[7-bromo-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-5-yl]prop-2-ynoxy]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCOCC#Cc1cc(Br)c2oc(=O)n(C3CCC(=O)NC3=O)c2c1
• InChI: InChI=1S/C23H26BrN3O7/c1-23(2,3)34-21(30)25-9-5-11-32-10-4-6-14-12-15(24)19-17(13-14)27(22(31)33-19)16-7-8-18(28)26-20(16)29/h12-13,16H,5,7-11H2,1-3H3,(H,25,30)(H,26,28,29)
• InChIKey: IRVHMQNROJWAQU-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 128.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.38
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[7-bromo-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-5-yl]prop-2-ynoxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[7-bromo-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-5-yl]prop-2-ynoxy]propyl]carbamate (CID 147973561) is tert-butyl N-[3-[3-[7-bromo-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-5-yl]prop-2-ynoxy]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-[7-bromo-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-5-yl]prop-2-ynoxy]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-[7-bromo-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-5-yl]prop-2-ynoxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOCC#Cc1cc(Br)c2oc(=O)n(C3CCC(=O)NC3=O)c2c1.

What is the InChIKey of tert-butyl N-[3-[3-[7-bromo-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-5-yl]prop-2-ynoxy]propyl]carbamate?

The InChIKey is IRVHMQNROJWAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O7/c1-23(2,3)34-21(30)25-9-5-11-32-10-4-6-14-12-15(24)19-17(13-14)27(22(31)33-19)16-7-8-18(28)26-20(16)29/h12-13,16H,5,7-11H2,1-3H3,(H,25,30)(H,26,28,29).

What are the key properties of tert-butyl N-[3-[3-[7-bromo-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-5-yl]prop-2-ynoxy]propyl]carbamate?

tert-butyl N-[3-[3-[7-bromo-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-5-yl]prop-2-ynoxy]propyl]carbamate has a molecular weight of 536.38 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[7-bromo-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-5-yl]prop-2-ynoxy]propyl]carbamate is sourced from PubChem (CID 147973561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).