1-[4-[tert-butyl(dimethyl)silyl]oxy-3-ethylphenyl]-3-(4-cyclopropylphenoxy)pyrrolidin-2-one

C27H37NO3Si — CID 90001923

About 1-[4-[tert-butyl(dimethyl)silyl]oxy-3-ethylphenyl]-3-(4-cyclopropylphenoxy)pyrrolidin-2-one

1-[4-[tert-butyl(dimethyl)silyl]oxy-3-ethylphenyl]-3-(4-cyclopropylphenoxy)pyrrolidin-2-one (PubChem CID 90001923) has the molecular formula C27H37NO3Si and a molecular weight of 451.68 g/mol. Its IUPAC name is 1-[4-[tert-butyl(dimethyl)silyl]oxy-3-ethylphenyl]-3-(4-cyclopropylphenoxy)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[tert-butyl(dimethyl)silyl]oxy-3-ethylphenyl]-3-(4-cyclopropylphenoxy)pyrrolidin-2-one
• PubChem CID: 90001923
• Molecular Formula: C27H37NO3Si
• Molecular Weight: 451.68 g/mol
• Exact Mass: 451.25
• IUPAC Name: 1-[4-[tert-butyl(dimethyl)silyl]oxy-3-ethylphenyl]-3-(4-cyclopropylphenoxy)pyrrolidin-2-one
• SMILES: CCc1cc(N2CCC(Oc3ccc(C4CC4)cc3)C2=O)ccc1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H37NO3Si/c1-7-19-18-22(12-15-24(19)31-32(5,6)27(2,3)4)28-17-16-25(26(28)29)30-23-13-10-21(11-14-23)20-8-9-20/h10-15,18,20,25H,7-9,16-17H2,1-6H3
• InChIKey: BBQPFSWMCBEJHP-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.68
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxy-3-ethylphenyl]-3-(4-cyclopropylphenoxy)pyrrolidin-2-one?

The IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxy-3-ethylphenyl]-3-(4-cyclopropylphenoxy)pyrrolidin-2-one (CID 90001923) is 1-[4-[tert-butyl(dimethyl)silyl]oxy-3-ethylphenyl]-3-(4-cyclopropylphenoxy)pyrrolidin-2-one.

What is the SMILES notation for 1-[4-[tert-butyl(dimethyl)silyl]oxy-3-ethylphenyl]-3-(4-cyclopropylphenoxy)pyrrolidin-2-one?

The canonical SMILES for 1-[4-[tert-butyl(dimethyl)silyl]oxy-3-ethylphenyl]-3-(4-cyclopropylphenoxy)pyrrolidin-2-one is CCc1cc(N2CCC(Oc3ccc(C4CC4)cc3)C2=O)ccc1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1-[4-[tert-butyl(dimethyl)silyl]oxy-3-ethylphenyl]-3-(4-cyclopropylphenoxy)pyrrolidin-2-one?

The InChIKey is BBQPFSWMCBEJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3Si/c1-7-19-18-22(12-15-24(19)31-32(5,6)27(2,3)4)28-17-16-25(26(28)29)30-23-13-10-21(11-14-23)20-8-9-20/h10-15,18,20,25H,7-9,16-17H2,1-6H3.

What are the key properties of 1-[4-[tert-butyl(dimethyl)silyl]oxy-3-ethylphenyl]-3-(4-cyclopropylphenoxy)pyrrolidin-2-one?

1-[4-[tert-butyl(dimethyl)silyl]oxy-3-ethylphenyl]-3-(4-cyclopropylphenoxy)pyrrolidin-2-one has a molecular weight of 451.68 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[tert-butyl(dimethyl)silyl]oxy-3-ethylphenyl]-3-(4-cyclopropylphenoxy)pyrrolidin-2-one is sourced from PubChem (CID 90001923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).