1-[4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone

C13H24F3NO3Si — CID 87828484

IUPAC1-[4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)[Si](C)(C)OC1CC(CO)N(C(=O)C(F)(F)F)C1
InChIInChI=1S/C13H24F3NO3Si/c1-12(2,3)21(4,5)20-10-6-9(8-18)17(7-10)11(19)13(14,15)16/h9-10,18H,6-8H2,1-5H3
InChIKeyOCVDGNASDGSWCT-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.53
Rot. Bonds3

About 1-[4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 87828484) has the molecular formula C13H24F3NO3Si and a molecular weight of 327.42 g/mol. Its IUPAC name is 1-[4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID87828484
Molecular FormulaC13H24F3NO3Si
Molecular Weight327.42 g/mol
Exact Mass327.15
IUPAC Name1-[4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)[Si](C)(C)OC1CC(CO)N(C(=O)C(F)(F)F)C1
InChIInChI=1S/C13H24F3NO3Si/c1-12(2,3)21(4,5)20-10-6-9(8-18)17(7-10)11(19)13(14,15)16/h9-10,18H,6-8H2,1-5H3
InChIKeyOCVDGNASDGSWCT-UHFFFAOYSA-N
XLogP2.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylpyrrolidin-2-yl]methanol
CID 145222779
(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylic acid
CID 66844757
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 69007279
tert-butyl (2S,4R)-2-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 45026939
tert-butyl 2-(hydroxymethyl)-4-trimethylsilyloxypyrrolidine-1-carboxylate
CID 139708119
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(ethylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 155904410
lithium;alumane;tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate;hydride;oxolane
CID 163749925
prop-2-enyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 67752118
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 59754308
[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]methanol
CID 66698189
[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)cyclohexyl]carbamic acid
CID 174057960
tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 174257287

Frequently Asked Questions

What is the IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 87828484) is 1-[4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone is CC(C)(C)[Si](C)(C)OC1CC(CO)N(C(=O)C(F)(F)F)C1.
What is the InChIKey of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is OCVDGNASDGSWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO3Si/c1-12(2,3)21(4,5)20-10-6-9(8-18)17(7-10)11(19)13(14,15)16/h9-10,18H,6-8H2,1-5H3.
What are the key properties of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 327.42 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87828484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).