(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-ethynyl-5-fluorophenyl)pyrrolidin-2-one

C19H26FNO2Si — CID 58703936

IUPAC(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-ethynyl-5-fluorophenyl)pyrrolidin-2-one
SMILESC#Cc1ccc(F)cc1N1C(=O)CC[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H26FNO2Si/c1-7-14-8-9-15(20)12-17(14)21-16(10-11-18(21)22)13-23-24(5,6)19(2,3)4/h1,8-9,12,16H,10-11,13H2,2-6H3/t16-/m0/s1
InChIKeyCJADGJLEKJSNOQ-INIZCTEOSA-N
MW347.51 g/mol
LogP4.32
Rot. Bonds4

About (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-ethynyl-5-fluorophenyl)pyrrolidin-2-one

(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-ethynyl-5-fluorophenyl)pyrrolidin-2-one (PubChem CID 58703936) has the molecular formula C19H26FNO2Si and a molecular weight of 347.51 g/mol. Its IUPAC name is (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-ethynyl-5-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-ethynyl-5-fluorophenyl)pyrrolidin-2-one
PubChem CID58703936
Molecular FormulaC19H26FNO2Si
Molecular Weight347.51 g/mol
Exact Mass347.17
IUPAC Name(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-ethynyl-5-fluorophenyl)pyrrolidin-2-one
SMILESC#Cc1ccc(F)cc1N1C(=O)CC[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H26FNO2Si/c1-7-14-8-9-15(20)12-17(14)21-16(10-11-18(21)22)13-23-24(5,6)19(2,3)4/h1,8-9,12,16H,10-11,13H2,2-6H3/t16-/m0/s1
InChIKeyCJADGJLEKJSNOQ-INIZCTEOSA-N
XLogP4.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[Tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 21070038
1-[2-(Aminomethyl)-5-fluorophenyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-2-one
CID 21070045
2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 58777370
2-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 58777380
(S)-1-(2-(aminomethyl)-5-fluorophenyl)-5-((tert-butyldimethylsilyloxy)methyl)pyrrolidin-2-one
CID 68890276
4-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-2-fluorobenzonitrile
CID 141686182
2-[2-[2-[Tert-butyl(dimethyl)silyl]oxyethynyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 143149712
2-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 143477956
4-[2-[[Tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-2-fluorobenzonitrile
CID 173737591
(5R)-1-(2-tert-butylphenyl)-5-(methoxymethyl)pyrrolidin-2-one
CID 10869053
(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 11177568
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 11349313

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-ethynyl-5-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-ethynyl-5-fluorophenyl)pyrrolidin-2-one (CID 58703936) is (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-ethynyl-5-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-ethynyl-5-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-ethynyl-5-fluorophenyl)pyrrolidin-2-one is C#Cc1ccc(F)cc1N1C(=O)CC[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-ethynyl-5-fluorophenyl)pyrrolidin-2-one?
The InChIKey is CJADGJLEKJSNOQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26FNO2Si/c1-7-14-8-9-15(20)12-17(14)21-16(10-11-18(21)22)13-23-24(5,6)19(2,3)4/h1,8-9,12,16H,10-11,13H2,2-6H3/t16-/m0/s1.
What are the key properties of (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-ethynyl-5-fluorophenyl)pyrrolidin-2-one?
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-ethynyl-5-fluorophenyl)pyrrolidin-2-one has a molecular weight of 347.51 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-ethynyl-5-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 58703936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).