N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-(2-phenylethyl)oxolan-2-yl]-N-(2-hydroxyethyl)acetamide

C26H36FNO3Si — CID 23817413

IUPACN-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-(2-phenylethyl)oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@H]1CCc1ccccc1
InChIInChI=1S/C26H36FNO3Si/c1-20-23(15-14-21-10-6-4-7-11-21)31-24(26(20)32(2,3)27)18-25(30)28(16-17-29)19-22-12-8-5-9-13-22/h4-13,20,23-24,26,29H,14-19H2,1-3H3/t20-,23+,24-,26+/m1/s1
InChIKeyUBTPBZIHWDDSIP-UWIXBZKZSA-N
MW457.66 g/mol
LogP4.98
Rot. Bonds10

About N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-(2-phenylethyl)oxolan-2-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-(2-phenylethyl)oxolan-2-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23817413) has the molecular formula C26H36FNO3Si and a molecular weight of 457.66 g/mol. Its IUPAC name is N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-(2-phenylethyl)oxolan-2-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-(2-phenylethyl)oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID23817413
Molecular FormulaC26H36FNO3Si
Molecular Weight457.66 g/mol
Exact Mass457.24
IUPAC NameN-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-(2-phenylethyl)oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@H]1CCc1ccccc1
InChIInChI=1S/C26H36FNO3Si/c1-20-23(15-14-21-10-6-4-7-11-21)31-24(26(20)32(2,3)27)18-25(30)28(16-17-29)19-22-12-8-5-9-13-22/h4-13,20,23-24,26,29H,14-19H2,1-3H3/t20-,23+,24-,26+/m1/s1
InChIKeyUBTPBZIHWDDSIP-UWIXBZKZSA-N
XLogP4.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-(2-phenylethyl)oxolan-2-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-(2-phenylethyl)oxolan-2-yl]-N-(2-hydroxyethyl)acetamide (CID 23817413) is N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-(2-phenylethyl)oxolan-2-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-(2-phenylethyl)oxolan-2-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-(2-phenylethyl)oxolan-2-yl]-N-(2-hydroxyethyl)acetamide is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@H]1CCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-(2-phenylethyl)oxolan-2-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is UBTPBZIHWDDSIP-UWIXBZKZSA-N. The full InChI is InChI=1S/C26H36FNO3Si/c1-20-23(15-14-21-10-6-4-7-11-21)31-24(26(20)32(2,3)27)18-25(30)28(16-17-29)19-22-12-8-5-9-13-22/h4-13,20,23-24,26,29H,14-19H2,1-3H3/t20-,23+,24-,26+/m1/s1.
What are the key properties of N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-(2-phenylethyl)oxolan-2-yl]-N-(2-hydroxyethyl)acetamide?
N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-(2-phenylethyl)oxolan-2-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 457.66 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-(2-phenylethyl)oxolan-2-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23817413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).