(4S)-4-benzyl-3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-1,3-oxazolidin-2-one

C28H35FN2O4Si — CID 87206596

About (4S)-4-benzyl-3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-1,3-oxazolidin-2-one (PubChem CID 87206596) has the molecular formula C28H35FN2O4Si and a molecular weight of 510.68 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-1,3-oxazolidin-2-one
• PubChem CID: 87206596
• Molecular Formula: C28H35FN2O4Si
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.24
• IUPAC Name: (4S)-4-benzyl-3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-1,3-oxazolidin-2-one
• SMILES: C#CCC[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C(O[Si](C)(C)C(C)(C)C)c1cncc(F)c1
• InChI: InChI=1S/C28H35FN2O4Si/c1-7-8-14-24(25(21-16-22(29)18-30-17-21)35-36(5,6)28(2,3)4)26(32)31-23(19-34-27(31)33)15-20-12-10-9-11-13-20/h1,9-13,16-18,23-25H,8,14-15,19H2,2-6H3/t23-,24+,25?/m0/s1
• InChIKey: OOUVHEFLVCNMAG-ZXABPTRBSA-N
• XLogP: 5.90
• TPSA: 68.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-benzyl-3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-1,3-oxazolidin-2-one (CID 87206596) is (4S)-4-benzyl-3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-benzyl-3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-benzyl-3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-1,3-oxazolidin-2-one is C#CCC[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C(O[Si](C)(C)C(C)(C)C)c1cncc(F)c1.

What is the InChIKey of (4S)-4-benzyl-3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-1,3-oxazolidin-2-one?

The InChIKey is OOUVHEFLVCNMAG-ZXABPTRBSA-N. The full InChI is InChI=1S/C28H35FN2O4Si/c1-7-8-14-24(25(21-16-22(29)18-30-17-21)35-36(5,6)28(2,3)4)26(32)31-23(19-34-27(31)33)15-20-12-10-9-11-13-20/h1,9-13,16-18,23-25H,8,14-15,19H2,2-6H3/t23-,24+,25?/m0/s1.

What are the key properties of (4S)-4-benzyl-3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-1,3-oxazolidin-2-one?

(4S)-4-benzyl-3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-1,3-oxazolidin-2-one has a molecular weight of 510.68 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 87206596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).