2-[(2R,3R,4R,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-3-fluoropyrrolidin-2-yl]-N-methylacetamide

C21H33F3N2O2Si — CID 90059638

IUPAC2-[(2R,3R,4R,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-3-fluoropyrrolidin-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1[C@@H](F)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(F)F)N1Cc1ccccc1
InChIInChI=1S/C21H33F3N2O2Si/c1-21(2,3)29(5,6)28-19-17(22)15(12-16(27)25-4)26(18(19)20(23)24)13-14-10-8-7-9-11-14/h7-11,15,17-20H,12-13H2,1-6H3,(H,25,27)/t15-,17-,18+,19+/m1/s1
InChIKeyLUEYSZJIZVUVKE-YSHGAJCASA-N
MW430.59 g/mol
LogP4.37
Rot. Bonds7

About 2-[(2R,3R,4R,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-3-fluoropyrrolidin-2-yl]-N-methylacetamide

2-[(2R,3R,4R,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-3-fluoropyrrolidin-2-yl]-N-methylacetamide (PubChem CID 90059638) has the molecular formula C21H33F3N2O2Si and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-3-fluoropyrrolidin-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2R,3R,4R,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-3-fluoropyrrolidin-2-yl]-N-methylacetamide
PubChem CID90059638
Molecular FormulaC21H33F3N2O2Si
Molecular Weight430.59 g/mol
Exact Mass430.23
IUPAC Name2-[(2R,3R,4R,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-3-fluoropyrrolidin-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1[C@@H](F)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(F)F)N1Cc1ccccc1
InChIInChI=1S/C21H33F3N2O2Si/c1-21(2,3)29(5,6)28-19-17(22)15(12-16(27)25-4)26(18(19)20(23)24)13-14-10-8-7-9-11-14/h7-11,15,17-20H,12-13H2,1-6H3,(H,25,27)/t15-,17-,18+,19+/m1/s1
InChIKeyLUEYSZJIZVUVKE-YSHGAJCASA-N
XLogP4.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-3-fluoropyrrolidin-2-yl]-N-methylacetamide?
The IUPAC name of 2-[(2R,3R,4R,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-3-fluoropyrrolidin-2-yl]-N-methylacetamide (CID 90059638) is 2-[(2R,3R,4R,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-3-fluoropyrrolidin-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(2R,3R,4R,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-3-fluoropyrrolidin-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[(2R,3R,4R,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-3-fluoropyrrolidin-2-yl]-N-methylacetamide is CNC(=O)C[C@@H]1[C@@H](F)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(F)F)N1Cc1ccccc1.
What is the InChIKey of 2-[(2R,3R,4R,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-3-fluoropyrrolidin-2-yl]-N-methylacetamide?
The InChIKey is LUEYSZJIZVUVKE-YSHGAJCASA-N. The full InChI is InChI=1S/C21H33F3N2O2Si/c1-21(2,3)29(5,6)28-19-17(22)15(12-16(27)25-4)26(18(19)20(23)24)13-14-10-8-7-9-11-14/h7-11,15,17-20H,12-13H2,1-6H3,(H,25,27)/t15-,17-,18+,19+/m1/s1.
What are the key properties of 2-[(2R,3R,4R,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-3-fluoropyrrolidin-2-yl]-N-methylacetamide?
2-[(2R,3R,4R,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-3-fluoropyrrolidin-2-yl]-N-methylacetamide has a molecular weight of 430.59 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-3-fluoropyrrolidin-2-yl]-N-methylacetamide is sourced from PubChem (CID 90059638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).