(2R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one

C21H32F3NO3Si — CID 10550641

IUPAC(2R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
SMILESCO[C@@](C(=O)N1CCC[C@H]1CO[Si](C)(C)C(C)(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H32F3NO3Si/c1-19(2,3)29(5,6)28-15-17-13-10-14-25(17)18(26)20(27-4,21(22,23)24)16-11-8-7-9-12-16/h7-9,11-12,17H,10,13-15H2,1-6H3/t17-,20+/m0/s1
InChIKeyCDJSVXUFRLPMEH-FXAWDEMLSA-N
MW431.57 g/mol
LogP5.10
Rot. Bonds6

About (2R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one

(2R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one (PubChem CID 10550641) has the molecular formula C21H32F3NO3Si and a molecular weight of 431.57 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
PubChem CID10550641
Molecular FormulaC21H32F3NO3Si
Molecular Weight431.57 g/mol
Exact Mass431.21
IUPAC Name(2R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
SMILESCO[C@@](C(=O)N1CCC[C@H]1CO[Si](C)(C)C(C)(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H32F3NO3Si/c1-19(2,3)29(5,6)28-15-17-13-10-14-25(17)18(26)20(27-4,21(22,23)24)16-11-8-7-9-12-16/h7-9,11-12,17H,10,13-15H2,1-6H3/t17-,20+/m0/s1
InChIKeyCDJSVXUFRLPMEH-FXAWDEMLSA-N
XLogP5.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aR)-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 134863986
(2R)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2R)-2-[(S)-phenyl-tri(propan-2-yl)silyloxymethyl]piperidin-1-yl]propan-1-one
CID 134970688
1-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone
CID 138027054
(2R)-3,3,3-trifluoro-2-methoxy-1-[(2R)-2-methylazetidin-1-yl]-2-phenylpropan-1-one
CID 10493505
(2S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
CID 10495539
(2R)-3,3,3-trifluoro-2-methoxy-1-[(3R)-3-methylpiperidin-1-yl]-2-phenylpropan-1-one
CID 10519395
(2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2S)-2-(triethylsilyloxymethyl)pyrrolidin-1-yl]propan-1-one
CID 10574724
(2R)-1-[(2R)-2,6-dimethyl-3,4-dihydro-2H-pyridin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
CID 10592299
(2R)-3,3,3-trifluoro-2-methoxy-1-(4-methylpiperidin-1-yl)-2-phenylpropan-1-one
CID 10686796
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
CID 10687789
(2S)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
CID 10694004
(2R)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2S)-2-(triethylsilyloxymethyl)pyrrolidin-1-yl]propan-1-one
CID 10741345

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?
The IUPAC name of (2R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one (CID 10550641) is (2R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one.
What is the SMILES notation for (2R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?
The canonical SMILES for (2R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one is CO[C@@](C(=O)N1CCC[C@H]1CO[Si](C)(C)C(C)(C)C)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?
The InChIKey is CDJSVXUFRLPMEH-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H32F3NO3Si/c1-19(2,3)29(5,6)28-15-17-13-10-14-25(17)18(26)20(27-4,21(22,23)24)16-11-8-7-9-12-16/h7-9,11-12,17H,10,13-15H2,1-6H3/t17-,20+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?
(2R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one has a molecular weight of 431.57 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one is sourced from PubChem (CID 10550641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).