1-[(2R)-2-[2-[(2R)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]sulfonylethyl]piperidin-1-yl]ethanone

C20H37N3O4S — CID 124890158

About 1-[(2R)-2-[2-[(2R)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]sulfonylethyl]piperidin-1-yl]ethanone

1-[(2R)-2-[2-[(2R)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]sulfonylethyl]piperidin-1-yl]ethanone (PubChem CID 124890158) has the molecular formula C20H37N3O4S and a molecular weight of 415.60 g/mol. Its IUPAC name is 1-[(2R)-2-[2-[(2R)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]sulfonylethyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-2-[2-[(2R)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]sulfonylethyl]piperidin-1-yl]ethanone
• PubChem CID: 124890158
• Molecular Formula: C20H37N3O4S
• Molecular Weight: 415.60 g/mol
• Exact Mass: 415.25
• IUPAC Name: 1-[(2R)-2-[2-[(2R)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]sulfonylethyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCCC[C@@H]1CCS(=O)(=O)N1CCC[C@@H]1CN1C[C@H](C)O[C@@H](C)C1
• InChI: InChI=1S/C20H37N3O4S/c1-16-13-21(14-17(2)27-16)15-20-8-6-11-23(20)28(25,26)12-9-19-7-4-5-10-22(19)18(3)24/h16-17,19-20H,4-15H2,1-3H3/t16-,17-,19+,20+/m0/s1
• InChIKey: OOFKIKYAMIQVKB-RAUXBKROSA-N
• XLogP: 1.68
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.60
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[2-[(2R)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]sulfonylethyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[(2R)-2-[2-[(2R)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]sulfonylethyl]piperidin-1-yl]ethanone (CID 124890158) is 1-[(2R)-2-[2-[(2R)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]sulfonylethyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[(2R)-2-[2-[(2R)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]sulfonylethyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[(2R)-2-[2-[(2R)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]sulfonylethyl]piperidin-1-yl]ethanone is CC(=O)N1CCCC[C@@H]1CCS(=O)(=O)N1CCC[C@@H]1CN1C[C@H](C)O[C@@H](C)C1.

What is the InChIKey of 1-[(2R)-2-[2-[(2R)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]sulfonylethyl]piperidin-1-yl]ethanone?

The InChIKey is OOFKIKYAMIQVKB-RAUXBKROSA-N. The full InChI is InChI=1S/C20H37N3O4S/c1-16-13-21(14-17(2)27-16)15-20-8-6-11-23(20)28(25,26)12-9-19-7-4-5-10-22(19)18(3)24/h16-17,19-20H,4-15H2,1-3H3/t16-,17-,19+,20+/m0/s1.

What are the key properties of 1-[(2R)-2-[2-[(2R)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]sulfonylethyl]piperidin-1-yl]ethanone?

1-[(2R)-2-[2-[(2R)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]sulfonylethyl]piperidin-1-yl]ethanone has a molecular weight of 415.60 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[2-[(2R)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]sulfonylethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 124890158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).