1-[(5-acetylthiophen-2-yl)methyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-one

C27H31NO3SSi — CID 168950895

IUPAC1-[(5-acetylthiophen-2-yl)methyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-one
SMILESCC(=O)c1ccc(CN2CCC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2=O)s1
InChIInChI=1S/C27H31NO3SSi/c1-20(29)25-16-15-21(32-25)19-28-18-17-24(26(28)30)31-33(27(2,3)4,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,24H,17-19H2,1-4H3
InChIKeyNJFZSTAGJWMPHQ-UHFFFAOYSA-N
MW477.70 g/mol
LogP4.63
Rot. Bonds7

About 1-[(5-acetylthiophen-2-yl)methyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-one

1-[(5-acetylthiophen-2-yl)methyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-one (PubChem CID 168950895) has the molecular formula C27H31NO3SSi and a molecular weight of 477.70 g/mol. Its IUPAC name is 1-[(5-acetylthiophen-2-yl)methyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-one.

Molecular Properties

Compound Name1-[(5-acetylthiophen-2-yl)methyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-one
PubChem CID168950895
Molecular FormulaC27H31NO3SSi
Molecular Weight477.70 g/mol
Exact Mass477.18
IUPAC Name1-[(5-acetylthiophen-2-yl)methyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-one
SMILESCC(=O)c1ccc(CN2CCC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2=O)s1
InChIInChI=1S/C27H31NO3SSi/c1-20(29)25-16-15-21(32-25)19-28-18-17-24(26(28)30)31-33(27(2,3)4,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,24H,17-19H2,1-4H3
InChIKeyNJFZSTAGJWMPHQ-UHFFFAOYSA-N
XLogP4.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.70
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 170904665
(2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 153312960
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclopentane-1-carboxylic acid
CID 177365841
1-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloroethanone
CID 88611275
1-[(1R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]ethanone
CID 129323384
3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-oxopropanenitrile
CID 171719158
methyl 4-[4-[[3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-oxopyrrolidin-1-yl]methyl]-3,5-dichlorophenyl]benzoate
CID 67355680
3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 85218514
propan-2-yl 4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate
CID 71016910
[(2R,3S)-1-benzyl-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methanol
CID 57385481
tert-butyl-(3-oxabicyclo[3.2.1]octan-8-yloxy)-diphenylsilane
CID 171553746
benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10719847

Frequently Asked Questions

What is the IUPAC name of 1-[(5-acetylthiophen-2-yl)methyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-one?
The IUPAC name of 1-[(5-acetylthiophen-2-yl)methyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-one (CID 168950895) is 1-[(5-acetylthiophen-2-yl)methyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-one.
What is the SMILES notation for 1-[(5-acetylthiophen-2-yl)methyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-one?
The canonical SMILES for 1-[(5-acetylthiophen-2-yl)methyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-one is CC(=O)c1ccc(CN2CCC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2=O)s1.
What is the InChIKey of 1-[(5-acetylthiophen-2-yl)methyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-one?
The InChIKey is NJFZSTAGJWMPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3SSi/c1-20(29)25-16-15-21(32-25)19-28-18-17-24(26(28)30)31-33(27(2,3)4,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,24H,17-19H2,1-4H3.
What are the key properties of 1-[(5-acetylthiophen-2-yl)methyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-one?
1-[(5-acetylthiophen-2-yl)methyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-one has a molecular weight of 477.70 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-acetylthiophen-2-yl)methyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-one is sourced from PubChem (CID 168950895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).