1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone

C17H27N3O3 — CID 95727847

About 1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone

1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone (PubChem CID 95727847) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone
• PubChem CID: 95727847
• Molecular Formula: C17H27N3O3
• Molecular Weight: 321.42 g/mol
• Exact Mass: 321.21
• IUPAC Name: 1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone
• SMILES: CCc1nc(C)ccc1OCC(=O)N1CC[C@@](O)(CN(C)C)C1
• InChI: InChI=1S/C17H27N3O3/c1-5-14-15(7-6-13(2)18-14)23-10-16(21)20-9-8-17(22,12-20)11-19(3)4/h6-7,22H,5,8-12H2,1-4H3/t17-/m1/s1
• InChIKey: NAORNFKDMSKAFT-QGZVFWFLSA-N
• XLogP: 0.86
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.42
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone?

The IUPAC name of 1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone (CID 95727847) is 1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone.

What is the SMILES notation for 1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone?

The canonical SMILES for 1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone is CCc1nc(C)ccc1OCC(=O)N1CC[C@@](O)(CN(C)C)C1.

What is the InChIKey of 1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone?

The InChIKey is NAORNFKDMSKAFT-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-5-14-15(7-6-13(2)18-14)23-10-16(21)20-9-8-17(22,12-20)11-19(3)4/h6-7,22H,5,8-12H2,1-4H3/t17-/m1/s1.

What are the key properties of 1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone?

1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone has a molecular weight of 321.42 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 95727847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).