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

C27H37NO3Si — CID 90001923

IUPAC1-[4-[tert-butyl(dimethyl)silyl]oxy-3-ethylphenyl]-3-(4-cyclopropylphenoxy)pyrrolidin-2-one
SMILESCCc1cc(N2CCC(Oc3ccc(C4CC4)cc3)C2=O)ccc1O[Si](C)(C)C(C)(C)C
InChIInChI=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
InChIKeyBBQPFSWMCBEJHP-UHFFFAOYSA-N
MW451.68 g/mol
LogP6.69
Rot. Bonds7

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 Name1-[4-[tert-butyl(dimethyl)silyl]oxy-3-ethylphenyl]-3-(4-cyclopropylphenoxy)pyrrolidin-2-one
PubChem CID90001923
Molecular FormulaC27H37NO3Si
Molecular Weight451.68 g/mol
Exact Mass451.25
IUPAC Name1-[4-[tert-butyl(dimethyl)silyl]oxy-3-ethylphenyl]-3-(4-cyclopropylphenoxy)pyrrolidin-2-one
SMILESCCc1cc(N2CCC(Oc3ccc(C4CC4)cc3)C2=O)ccc1O[Si](C)(C)C(C)(C)C
InChIInChI=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
InChIKeyBBQPFSWMCBEJHP-UHFFFAOYSA-N
XLogP6.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.68
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).