4-[[(2S,3S)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid

C22H29F3N2O5 — CID 155848482

About 4-[[(2S,3S)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid

4-[[(2S,3S)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 155848482) has the molecular formula C22H29F3N2O5 and a molecular weight of 458.48 g/mol. Its IUPAC name is 4-[[(2S,3S)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[(2S,3S)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
• PubChem CID: 155848482
• Molecular Formula: C22H29F3N2O5
• Molecular Weight: 458.48 g/mol
• Exact Mass: 458.20
• IUPAC Name: 4-[[(2S,3S)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
• SMILES: COCCO[C@H]1CCN(Cc2c(C)noc2C)[C@H]1Cc1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H28N2O3.C2HF3O2/c1-15-18(16(2)25-21-15)14-22-10-9-20(24-12-11-23-3)19(22)13-17-7-5-4-6-8-17;3-2(4,5)1(6)7/h4-8,19-20H,9-14H2,1-3H3;(H,6,7)/t19-,20-;/m0./s1
• InChIKey: SBXQHJJAAKGYET-FKLPMGAJSA-N
• XLogP: 3.77
• TPSA: 85.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.48
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
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 4-[[(2S,3S)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[(2S,3S)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 155848482) is 4-[[(2S,3S)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[(2S,3S)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[(2S,3S)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid is COCCO[C@H]1CCN(Cc2c(C)noc2C)[C@H]1Cc1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[(2S,3S)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?

The InChIKey is SBXQHJJAAKGYET-FKLPMGAJSA-N. The full InChI is InChI=1S/C20H28N2O3.C2HF3O2/c1-15-18(16(2)25-21-15)14-22-10-9-20(24-12-11-23-3)19(22)13-17-7-5-4-6-8-17;3-2(4,5)1(6)7/h4-8,19-20H,9-14H2,1-3H3;(H,6,7)/t19-,20-;/m0./s1.

What are the key properties of 4-[[(2S,3S)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?

4-[[(2S,3S)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 458.48 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,3S)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).