(5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one

C20H29F2NO2Si — CID 58678826

IUPAC(5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one
SMILESCC(C)(C)[Si](C)(C)OC(/C=C/[C@H]1CCC(=O)N1)C(F)(F)c1ccccc1
InChIInChI=1S/C20H29F2NO2Si/c1-19(2,3)26(4,5)25-17(13-11-16-12-14-18(24)23-16)20(21,22)15-9-7-6-8-10-15/h6-11,13,16-17H,12,14H2,1-5H3,(H,23,24)/b13-11+/t16-,17?/m0/s1
InChIKeyIBNISJVUSLUNSN-ZYDVLUBLSA-N
MW381.54 g/mol
LogP5.00
Rot. Bonds6

About (5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one

(5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one (PubChem CID 58678826) has the molecular formula C20H29F2NO2Si and a molecular weight of 381.54 g/mol. Its IUPAC name is (5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one
PubChem CID58678826
Molecular FormulaC20H29F2NO2Si
Molecular Weight381.54 g/mol
Exact Mass381.19
IUPAC Name(5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one
SMILESCC(C)(C)[Si](C)(C)OC(/C=C/[C@H]1CCC(=O)N1)C(F)(F)c1ccccc1
InChIInChI=1S/C20H29F2NO2Si/c1-19(2,3)26(4,5)25-17(13-11-16-12-14-18(24)23-16)20(21,22)15-9-7-6-8-10-15/h6-11,13,16-17H,12,14H2,1-5H3,(H,23,24)/b13-11+/t16-,17?/m0/s1
InChIKeyIBNISJVUSLUNSN-ZYDVLUBLSA-N
XLogP5.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.54
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one (CID 58678826) is (5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one is CC(C)(C)[Si](C)(C)OC(/C=C/[C@H]1CCC(=O)N1)C(F)(F)c1ccccc1.
What is the InChIKey of (5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one?
The InChIKey is IBNISJVUSLUNSN-ZYDVLUBLSA-N. The full InChI is InChI=1S/C20H29F2NO2Si/c1-19(2,3)26(4,5)25-17(13-11-16-12-14-18(24)23-16)20(21,22)15-9-7-6-8-10-15/h6-11,13,16-17H,12,14H2,1-5H3,(H,23,24)/b13-11+/t16-,17?/m0/s1.
What are the key properties of (5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one?
(5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one has a molecular weight of 381.54 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]pyrrolidin-2-one is sourced from PubChem (CID 58678826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).