tert-butyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]propanoate

C18H35NO8 — CID 91757752

About tert-butyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]propanoate (PubChem CID 91757752) has the molecular formula C18H35NO8 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 91757752
• Molecular Formula: C18H35NO8
• Molecular Weight: 393.48 g/mol
• Exact Mass: 393.24
• IUPAC Name: tert-butyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCONC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H35NO8/c1-17(2,3)26-15(20)7-8-22-9-10-23-11-12-24-13-14-25-19-16(21)27-18(4,5)6/h7-14H2,1-6H3,(H,19,21)
• InChIKey: CCBGRZJSTQVWAN-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.48
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]propanoate (CID 91757752) is tert-butyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCOCCONC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is CCBGRZJSTQVWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO8/c1-17(2,3)26-15(20)7-8-22-9-10-23-11-12-24-13-14-25-19-16(21)27-18(4,5)6/h7-14H2,1-6H3,(H,19,21).

What are the key properties of tert-butyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]propanoate?

tert-butyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 393.48 g/mol, XLogP of 2.22, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 91757752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).