(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one

C18H27F2NO2Si — CID 123626683

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCN(Cc2ccc(C(F)F)cc2)C1=O
InChIInChI=1S/C18H27F2NO2Si/c1-18(2,3)24(4,5)23-15-10-11-21(17(15)22)12-13-6-8-14(9-7-13)16(19)20/h6-9,15-16H,10-12H2,1-5H3/t15-/m0/s1
InChIKeyLSLPKHXRGYTGAE-HNNXBMFYSA-N
MW355.50 g/mol
LogP4.75
Rot. Bonds5

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 123626683) has the molecular formula C18H27F2NO2Si and a molecular weight of 355.50 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID123626683
Molecular FormulaC18H27F2NO2Si
Molecular Weight355.50 g/mol
Exact Mass355.18
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCN(Cc2ccc(C(F)F)cc2)C1=O
InChIInChI=1S/C18H27F2NO2Si/c1-18(2,3)24(4,5)23-15-10-11-21(17(15)22)12-13-6-8-14(9-7-13)16(19)20/h6-9,15-16H,10-12H2,1-5H3/t15-/m0/s1
InChIKeyLSLPKHXRGYTGAE-HNNXBMFYSA-N
XLogP4.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one (CID 123626683) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one is CC(C)(C)[Si](C)(C)O[C@H]1CCN(Cc2ccc(C(F)F)cc2)C1=O.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is LSLPKHXRGYTGAE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27F2NO2Si/c1-18(2,3)24(4,5)23-15-10-11-21(17(15)22)12-13-6-8-14(9-7-13)16(19)20/h6-9,15-16H,10-12H2,1-5H3/t15-/m0/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 355.50 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 123626683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).