4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid

C20H32F3N3O5 — CID 155829255

About 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid

4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid (PubChem CID 155829255) has the molecular formula C20H32F3N3O5 and a molecular weight of 451.49 g/mol. Its IUPAC name is 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
• PubChem CID: 155829255
• Molecular Formula: C20H32F3N3O5
• Molecular Weight: 451.49 g/mol
• Exact Mass: 451.23
• IUPAC Name: 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
• SMILES: COCCO[C@H]1CCN(CC2CCOCC2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H31N3O3.C2HF3O2/c1-20-13-16(12-19-20)11-17-18(24-10-9-22-2)3-6-21(17)14-15-4-7-23-8-5-15;3-2(4,5)1(6)7/h12-13,15,17-18H,3-11,14H2,1-2H3;(H,6,7)/t17-,18-;/m0./s1
• InChIKey: ROSGBGLEZTZQRK-APTPAJQOSA-N
• XLogP: 2.13
• TPSA: 86.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.49
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-3-(2-methoxyethoxy)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid (CID 155829255) is 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid is COCCO[C@H]1CCN(CC2CCOCC2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?

The InChIKey is ROSGBGLEZTZQRK-APTPAJQOSA-N. The full InChI is InChI=1S/C18H31N3O3.C2HF3O2/c1-20-13-16(12-19-20)11-17-18(24-10-9-22-2)3-6-21(17)14-15-4-7-23-8-5-15;3-2(4,5)1(6)7/h12-13,15,17-18H,3-11,14H2,1-2H3;(H,6,7)/t17-,18-;/m0./s1.

What are the key properties of 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?

4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid has a molecular weight of 451.49 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).