methyl 2-[(2S,3R,6R)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate

C13H22N2O5 — CID 53382593

About methyl 2-[(2S,3R,6R)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate

methyl 2-[(2S,3R,6R)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (PubChem CID 53382593) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 2-[(2S,3R,6R)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,3R,6R)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
• PubChem CID: 53382593
• Molecular Formula: C13H22N2O5
• Molecular Weight: 286.33 g/mol
• Exact Mass: 286.15
• IUPAC Name: methyl 2-[(2S,3R,6R)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
• SMILES: COC(=O)C[C@@H]1C=C[C@@H](NC(=O)CN(C)C)[C@@H](CO)O1
• InChI: InChI=1S/C13H22N2O5/c1-15(2)7-12(17)14-10-5-4-9(6-13(18)19-3)20-11(10)8-16/h4-5,9-11,16H,6-8H2,1-3H3,(H,14,17)/t9-,10+,11+/m0/s1
• InChIKey: HZKYCMYTTRSYQY-HBNTYKKESA-N
• XLogP: -1.09
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	286.33
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R,6R)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?

The IUPAC name of methyl 2-[(2S,3R,6R)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (CID 53382593) is methyl 2-[(2S,3R,6R)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.

What is the SMILES notation for methyl 2-[(2S,3R,6R)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?

The canonical SMILES for methyl 2-[(2S,3R,6R)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is COC(=O)C[C@@H]1C=C[C@@H](NC(=O)CN(C)C)[C@@H](CO)O1.

What is the InChIKey of methyl 2-[(2S,3R,6R)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?

The InChIKey is HZKYCMYTTRSYQY-HBNTYKKESA-N. The full InChI is InChI=1S/C13H22N2O5/c1-15(2)7-12(17)14-10-5-4-9(6-13(18)19-3)20-11(10)8-16/h4-5,9-11,16H,6-8H2,1-3H3,(H,14,17)/t9-,10+,11+/m0/s1.

What are the key properties of methyl 2-[(2S,3R,6R)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?

methyl 2-[(2S,3R,6R)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate has a molecular weight of 286.33 g/mol, XLogP of -1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,3R,6R)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is sourced from PubChem (CID 53382593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).