tert-butyl N-[2-(2-propoxyethoxy)ethyl]carbamate;9H-fluoren-9-ylmethyl 2-[2-(2-cyclobutylidenepropoxy)ethoxy]acetate

C37H53NO8 — CID 142159487

About tert-butyl N-[2-(2-propoxyethoxy)ethyl]carbamate;9H-fluoren-9-ylmethyl 2-[2-(2-cyclobutylidenepropoxy)ethoxy]acetate

tert-butyl N-[2-(2-propoxyethoxy)ethyl]carbamate;9H-fluoren-9-ylmethyl 2-[2-(2-cyclobutylidenepropoxy)ethoxy]acetate (PubChem CID 142159487) has the molecular formula C37H53NO8 and a molecular weight of 639.83 g/mol. Its IUPAC name is tert-butyl N-[2-(2-propoxyethoxy)ethyl]carbamate;9H-fluoren-9-ylmethyl 2-[2-(2-cyclobutylidenepropoxy)ethoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(2-propoxyethoxy)ethyl]carbamate;9H-fluoren-9-ylmethyl 2-[2-(2-cyclobutylidenepropoxy)ethoxy]acetate
• PubChem CID: 142159487
• Molecular Formula: C37H53NO8
• Molecular Weight: 639.83 g/mol
• Exact Mass: 639.38
• IUPAC Name: tert-butyl N-[2-(2-propoxyethoxy)ethyl]carbamate;9H-fluoren-9-ylmethyl 2-[2-(2-cyclobutylidenepropoxy)ethoxy]acetate
• SMILES: CC(COCCOCC(=O)OCC1c2ccccc2-c2ccccc21)=C1CCC1.CCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H28O4.C12H25NO4/c1-18(19-7-6-8-19)15-27-13-14-28-17-25(26)29-16-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24;1-5-7-15-9-10-16-8-6-13-11(14)17-12(2,3)4/h2-5,9-12,24H,6-8,13-17H2,1H3;5-10H2,1-4H3,(H,13,14)
• InChIKey: SLSJYQNGBKUQEB-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.83
LogP ≤ 5	6.83
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-propoxyethoxy)ethyl]carbamate;9H-fluoren-9-ylmethyl 2-[2-(2-cyclobutylidenepropoxy)ethoxy]acetate?

The IUPAC name of tert-butyl N-[2-(2-propoxyethoxy)ethyl]carbamate;9H-fluoren-9-ylmethyl 2-[2-(2-cyclobutylidenepropoxy)ethoxy]acetate (CID 142159487) is tert-butyl N-[2-(2-propoxyethoxy)ethyl]carbamate;9H-fluoren-9-ylmethyl 2-[2-(2-cyclobutylidenepropoxy)ethoxy]acetate.

What is the SMILES notation for tert-butyl N-[2-(2-propoxyethoxy)ethyl]carbamate;9H-fluoren-9-ylmethyl 2-[2-(2-cyclobutylidenepropoxy)ethoxy]acetate?

The canonical SMILES for tert-butyl N-[2-(2-propoxyethoxy)ethyl]carbamate;9H-fluoren-9-ylmethyl 2-[2-(2-cyclobutylidenepropoxy)ethoxy]acetate is CC(COCCOCC(=O)OCC1c2ccccc2-c2ccccc21)=C1CCC1.CCCOCCOCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-(2-propoxyethoxy)ethyl]carbamate;9H-fluoren-9-ylmethyl 2-[2-(2-cyclobutylidenepropoxy)ethoxy]acetate?

The InChIKey is SLSJYQNGBKUQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4.C12H25NO4/c1-18(19-7-6-8-19)15-27-13-14-28-17-25(26)29-16-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24;1-5-7-15-9-10-16-8-6-13-11(14)17-12(2,3)4/h2-5,9-12,24H,6-8,13-17H2,1H3;5-10H2,1-4H3,(H,13,14).

What are the key properties of tert-butyl N-[2-(2-propoxyethoxy)ethyl]carbamate;9H-fluoren-9-ylmethyl 2-[2-(2-cyclobutylidenepropoxy)ethoxy]acetate?

tert-butyl N-[2-(2-propoxyethoxy)ethyl]carbamate;9H-fluoren-9-ylmethyl 2-[2-(2-cyclobutylidenepropoxy)ethoxy]acetate has a molecular weight of 639.83 g/mol, XLogP of 6.83, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(2-propoxyethoxy)ethyl]carbamate;9H-fluoren-9-ylmethyl 2-[2-(2-cyclobutylidenepropoxy)ethoxy]acetate is sourced from PubChem (CID 142159487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).