(4S)-3-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one

C40H44FNO4Si — CID 140777640

About (4S)-3-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 140777640) has the molecular formula C40H44FNO4Si and a molecular weight of 649.88 g/mol. Its IUPAC name is (4S)-3-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
• PubChem CID: 140777640
• Molecular Formula: C40H44FNO4Si
• Molecular Weight: 649.88 g/mol
• Exact Mass: 649.30
• IUPAC Name: (4S)-3-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
• SMILES: CC(C)(C)[Si](OC1CCC([C@@H](CC(=O)N2C(=O)OC[C@@H]2c2ccccc2)c2ccc(F)cc2)CC1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H44FNO4Si/c1-40(2,3)47(34-15-9-5-10-16-34,35-17-11-6-12-18-35)46-33-25-21-30(22-26-33)36(29-19-23-32(41)24-20-29)27-38(43)42-37(28-45-39(42)44)31-13-7-4-8-14-31/h4-20,23-24,30,33,36-37H,21-22,25-28H2,1-3H3/t30?,33?,36-,37+/m0/s1
• InChIKey: AJFNDFNQUIVZCJ-HEGODPPUSA-N
• XLogP: 8.15
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.88
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 140777640) is (4S)-3-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one is CC(C)(C)[Si](OC1CCC([C@@H](CC(=O)N2C(=O)OC[C@@H]2c2ccccc2)c2ccc(F)cc2)CC1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (4S)-3-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?

The InChIKey is AJFNDFNQUIVZCJ-HEGODPPUSA-N. The full InChI is InChI=1S/C40H44FNO4Si/c1-40(2,3)47(34-15-9-5-10-16-34,35-17-11-6-12-18-35)46-33-25-21-30(22-26-33)36(29-19-23-32(41)24-20-29)27-38(43)42-37(28-45-39(42)44)31-13-7-4-8-14-31/h4-20,23-24,30,33,36-37H,21-22,25-28H2,1-3H3/t30?,33?,36-,37+/m0/s1.

What are the key properties of (4S)-3-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?

(4S)-3-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 649.88 g/mol, XLogP of 8.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[(3R)-3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 140777640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).