2-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis[(2-methylpropan-2-yl)oxy]-5-phenylpyrrolidin-2-yl]ethynyl-trimethylsilane

C23H37NO3Si — CID 101267405

IUPAC2-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis[(2-methylpropan-2-yl)oxy]-5-phenylpyrrolidin-2-yl]ethynyl-trimethylsilane
SMILESCC(C)(C)O[C@@H]1[C@@H](OC(C)(C)C)[C@H](c2ccccc2)N(O)[C@H]1C#C[Si](C)(C)C
InChIInChI=1S/C23H37NO3Si/c1-22(2,3)26-20-18(15-16-28(7,8)9)24(25)19(17-13-11-10-12-14-17)21(20)27-23(4,5)6/h10-14,18-21,25H,1-9H3/t18-,19-,20-,21-/m0/s1
InChIKeyOUHNGUZNPHYASM-TUFLPTIASA-N
MW403.64 g/mol
LogP5.05
Rot. Bonds3

About 2-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis[(2-methylpropan-2-yl)oxy]-5-phenylpyrrolidin-2-yl]ethynyl-trimethylsilane

2-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis[(2-methylpropan-2-yl)oxy]-5-phenylpyrrolidin-2-yl]ethynyl-trimethylsilane (PubChem CID 101267405) has the molecular formula C23H37NO3Si and a molecular weight of 403.64 g/mol. Its IUPAC name is 2-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis[(2-methylpropan-2-yl)oxy]-5-phenylpyrrolidin-2-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis[(2-methylpropan-2-yl)oxy]-5-phenylpyrrolidin-2-yl]ethynyl-trimethylsilane
PubChem CID101267405
Molecular FormulaC23H37NO3Si
Molecular Weight403.64 g/mol
Exact Mass403.25
IUPAC Name2-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis[(2-methylpropan-2-yl)oxy]-5-phenylpyrrolidin-2-yl]ethynyl-trimethylsilane
SMILESCC(C)(C)O[C@@H]1[C@@H](OC(C)(C)C)[C@H](c2ccccc2)N(O)[C@H]1C#C[Si](C)(C)C
InChIInChI=1S/C23H37NO3Si/c1-22(2,3)26-20-18(15-16-28(7,8)9)24(25)19(17-13-11-10-12-14-17)21(20)27-23(4,5)6/h10-14,18-21,25H,1-9H3/t18-,19-,20-,21-/m0/s1
InChIKeyOUHNGUZNPHYASM-TUFLPTIASA-N
XLogP5.05
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.64
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis[(2-methylpropan-2-yl)oxy]-5-phenylpyrrolidin-2-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis[(2-methylpropan-2-yl)oxy]-5-phenylpyrrolidin-2-yl]ethynyl-trimethylsilane (CID 101267405) is 2-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis[(2-methylpropan-2-yl)oxy]-5-phenylpyrrolidin-2-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis[(2-methylpropan-2-yl)oxy]-5-phenylpyrrolidin-2-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis[(2-methylpropan-2-yl)oxy]-5-phenylpyrrolidin-2-yl]ethynyl-trimethylsilane is CC(C)(C)O[C@@H]1[C@@H](OC(C)(C)C)[C@H](c2ccccc2)N(O)[C@H]1C#C[Si](C)(C)C.
What is the InChIKey of 2-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis[(2-methylpropan-2-yl)oxy]-5-phenylpyrrolidin-2-yl]ethynyl-trimethylsilane?
The InChIKey is OUHNGUZNPHYASM-TUFLPTIASA-N. The full InChI is InChI=1S/C23H37NO3Si/c1-22(2,3)26-20-18(15-16-28(7,8)9)24(25)19(17-13-11-10-12-14-17)21(20)27-23(4,5)6/h10-14,18-21,25H,1-9H3/t18-,19-,20-,21-/m0/s1.
What are the key properties of 2-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis[(2-methylpropan-2-yl)oxy]-5-phenylpyrrolidin-2-yl]ethynyl-trimethylsilane?
2-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis[(2-methylpropan-2-yl)oxy]-5-phenylpyrrolidin-2-yl]ethynyl-trimethylsilane has a molecular weight of 403.64 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis[(2-methylpropan-2-yl)oxy]-5-phenylpyrrolidin-2-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 101267405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).