9H-fluoren-9-ylmethyl (4R)-4-[(tert-butyldisulfanyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate

C23H25NO4S2 — CID 89396784

About 9H-fluoren-9-ylmethyl (4R)-4-[(tert-butyldisulfanyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate

9H-fluoren-9-ylmethyl (4R)-4-[(tert-butyldisulfanyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 89396784) has the molecular formula C23H25NO4S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (4R)-4-[(tert-butyldisulfanyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl (4R)-4-[(tert-butyldisulfanyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
• PubChem CID: 89396784
• Molecular Formula: C23H25NO4S2
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.12
• IUPAC Name: 9H-fluoren-9-ylmethyl (4R)-4-[(tert-butyldisulfanyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)(C)SSC[C@H]1C(=O)OCN1C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C23H25NO4S2/c1-23(2,3)30-29-13-20-21(25)28-14-24(20)22(26)27-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3/t20-/m0/s1
• InChIKey: NVODGMYRITYWBO-FQEVSTJZSA-N
• XLogP: 5.30
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (4R)-4-[(tert-butyldisulfanyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl (4R)-4-[(tert-butyldisulfanyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate (CID 89396784) is 9H-fluoren-9-ylmethyl (4R)-4-[(tert-butyldisulfanyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl (4R)-4-[(tert-butyldisulfanyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl (4R)-4-[(tert-butyldisulfanyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate is CC(C)(C)SSC[C@H]1C(=O)OCN1C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl (4R)-4-[(tert-butyldisulfanyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?

The InChIKey is NVODGMYRITYWBO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25NO4S2/c1-23(2,3)30-29-13-20-21(25)28-14-24(20)22(26)27-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3/t20-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl (4R)-4-[(tert-butyldisulfanyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?

9H-fluoren-9-ylmethyl (4R)-4-[(tert-butyldisulfanyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl (4R)-4-[(tert-butyldisulfanyl)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 89396784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).