tert-butyl (4S)-2,2-dimethyl-4-[3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]-1,3-oxazolidine-3-carboxylate

C23H32F3NO6 — CID 11374931

About tert-butyl (4S)-2,2-dimethyl-4-[3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-[3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 11374931) has the molecular formula C23H32F3NO6 and a molecular weight of 475.50 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-2,2-dimethyl-4-[3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 11374931
• Molecular Formula: C23H32F3NO6
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.22
• IUPAC Name: tert-butyl (4S)-2,2-dimethyl-4-[3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]-1,3-oxazolidine-3-carboxylate
• SMILES: CO[C@@](C(=O)OCCC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C23H32F3NO6/c1-20(2,3)33-19(29)27-17(15-32-21(27,4)5)13-10-14-31-18(28)22(30-6,23(24,25)26)16-11-8-7-9-12-16/h7-9,11-12,17H,10,13-15H2,1-6H3/t17-,22+/m0/s1
• InChIKey: MDGKQYPGTZYGLN-HTAPYJJXSA-N
• XLogP: 4.79
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]-1,3-oxazolidine-3-carboxylate (CID 11374931) is tert-butyl (4S)-2,2-dimethyl-4-[3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]-1,3-oxazolidine-3-carboxylate is CO[C@@](C(=O)OCCC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)(c1ccccc1)C(F)(F)F.

What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is MDGKQYPGTZYGLN-HTAPYJJXSA-N. The full InChI is InChI=1S/C23H32F3NO6/c1-20(2,3)33-19(29)27-17(15-32-21(27,4)5)13-10-14-31-18(28)22(30-6,23(24,25)26)16-11-8-7-9-12-16/h7-9,11-12,17H,10,13-15H2,1-6H3/t17-,22+/m0/s1.

What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S)-2,2-dimethyl-4-[3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 475.50 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-2,2-dimethyl-4-[3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11374931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).