(3S,4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[fluoro(dimethyl)silyl]-3-propan-2-yloxolan-2-one

C28H40FNO2Si — CID 15928556

About (3S,4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[fluoro(dimethyl)silyl]-3-propan-2-yloxolan-2-one

(3S,4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[fluoro(dimethyl)silyl]-3-propan-2-yloxolan-2-one (PubChem CID 15928556) has the molecular formula C28H40FNO2Si and a molecular weight of 469.72 g/mol. Its IUPAC name is (3S,4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[fluoro(dimethyl)silyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

• Compound Name: (3S,4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[fluoro(dimethyl)silyl]-3-propan-2-yloxolan-2-one
• PubChem CID: 15928556
• Molecular Formula: C28H40FNO2Si
• Molecular Weight: 469.72 g/mol
• Exact Mass: 469.28
• IUPAC Name: (3S,4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[fluoro(dimethyl)silyl]-3-propan-2-yloxolan-2-one
• SMILES: CC(C)C[C@@H]([C@@H]1OC(=O)[C@H](C(C)C)[C@H]1[Si](C)(C)F)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C28H40FNO2Si/c1-20(2)17-24(26-27(33(5,6)29)25(21(3)4)28(31)32-26)30(18-22-13-9-7-10-14-22)19-23-15-11-8-12-16-23/h7-16,20-21,24-27H,17-19H2,1-6H3/t24-,25+,26-,27+/m0/s1
• InChIKey: SSFXBRPZHZEPPO-YYGZZXRFSA-N
• XLogP: 6.85
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.72
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[fluoro(dimethyl)silyl]-3-propan-2-yloxolan-2-one?

The IUPAC name of (3S,4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[fluoro(dimethyl)silyl]-3-propan-2-yloxolan-2-one (CID 15928556) is (3S,4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[fluoro(dimethyl)silyl]-3-propan-2-yloxolan-2-one.

What is the SMILES notation for (3S,4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[fluoro(dimethyl)silyl]-3-propan-2-yloxolan-2-one?

The canonical SMILES for (3S,4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[fluoro(dimethyl)silyl]-3-propan-2-yloxolan-2-one is CC(C)C[C@@H]([C@@H]1OC(=O)[C@H](C(C)C)[C@H]1[Si](C)(C)F)N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of (3S,4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[fluoro(dimethyl)silyl]-3-propan-2-yloxolan-2-one?

The InChIKey is SSFXBRPZHZEPPO-YYGZZXRFSA-N. The full InChI is InChI=1S/C28H40FNO2Si/c1-20(2)17-24(26-27(33(5,6)29)25(21(3)4)28(31)32-26)30(18-22-13-9-7-10-14-22)19-23-15-11-8-12-16-23/h7-16,20-21,24-27H,17-19H2,1-6H3/t24-,25+,26-,27+/m0/s1.

What are the key properties of (3S,4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[fluoro(dimethyl)silyl]-3-propan-2-yloxolan-2-one?

(3S,4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[fluoro(dimethyl)silyl]-3-propan-2-yloxolan-2-one has a molecular weight of 469.72 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[fluoro(dimethyl)silyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 15928556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).