(2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2S)-2-(triethylsilyloxymethyl)pyrrolidin-1-yl]propan-1-one

C21H32F3NO3Si — CID 10574724

IUPAC(2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2S)-2-(triethylsilyloxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC[Si](CC)(CC)OC[C@@H]1CCCN1C(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H32F3NO3Si/c1-5-29(6-2,7-3)28-16-18-14-11-15-25(18)19(26)20(27-4,21(22,23)24)17-12-9-8-10-13-17/h8-10,12-13,18H,5-7,11,14-16H2,1-4H3/t18-,20-/m0/s1
InChIKeyODBQAXXTCNZUBW-ICSRJNTNSA-N
MW431.57 g/mol
LogP5.10
Rot. Bonds9

About (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2S)-2-(triethylsilyloxymethyl)pyrrolidin-1-yl]propan-1-one

(2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2S)-2-(triethylsilyloxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 10574724) has the molecular formula C21H32F3NO3Si and a molecular weight of 431.57 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2S)-2-(triethylsilyloxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2S)-2-(triethylsilyloxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID10574724
Molecular FormulaC21H32F3NO3Si
Molecular Weight431.57 g/mol
Exact Mass431.21
IUPAC Name(2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2S)-2-(triethylsilyloxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC[Si](CC)(CC)OC[C@@H]1CCCN1C(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H32F3NO3Si/c1-5-29(6-2,7-3)28-16-18-14-11-15-25(18)19(26)20(27-4,21(22,23)24)17-12-9-8-10-13-17/h8-10,12-13,18H,5-7,11,14-16H2,1-4H3/t18-,20-/m0/s1
InChIKeyODBQAXXTCNZUBW-ICSRJNTNSA-N
XLogP5.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
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
(2R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
CID 10550641
(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 (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2S)-2-(triethylsilyloxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2S)-2-(triethylsilyloxymethyl)pyrrolidin-1-yl]propan-1-one (CID 10574724) is (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2S)-2-(triethylsilyloxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2S)-2-(triethylsilyloxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2S)-2-(triethylsilyloxymethyl)pyrrolidin-1-yl]propan-1-one is CC[Si](CC)(CC)OC[C@@H]1CCCN1C(=O)[C@@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2S)-2-(triethylsilyloxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is ODBQAXXTCNZUBW-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H32F3NO3Si/c1-5-29(6-2,7-3)28-16-18-14-11-15-25(18)19(26)20(27-4,21(22,23)24)17-12-9-8-10-13-17/h8-10,12-13,18H,5-7,11,14-16H2,1-4H3/t18-,20-/m0/s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2S)-2-(triethylsilyloxymethyl)pyrrolidin-1-yl]propan-1-one?
(2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2S)-2-(triethylsilyloxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 431.57 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2S)-2-(triethylsilyloxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 10574724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).