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

C16H20N2O5 — CID 53382612

IUPACmethyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1
InChIInChI=1S/C16H20N2O5/c1-22-16(21)9-12-5-6-13(14(10-19)23-12)18-15(20)8-11-4-2-3-7-17-11/h2-7,12-14,19H,8-10H2,1H3,(H,18,20)/t12-,13-,14+/m0/s1
InChIKeyHEADQYBCEOAGNN-MELADBBJSA-N
MW320.35 g/mol
LogP-0.01
Rot. Bonds6

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

methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetate (PubChem CID 53382612) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetate
PubChem CID53382612
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Namemethyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1
InChIInChI=1S/C16H20N2O5/c1-22-16(21)9-12-5-6-13(14(10-19)23-12)18-15(20)8-11-4-2-3-7-17-11/h2-7,12-14,19H,8-10H2,1H3,(H,18,20)/t12-,13-,14+/m0/s1
InChIKeyHEADQYBCEOAGNN-MELADBBJSA-N
XLogP-0.01
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetate (CID 53382612) is methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetate is COC(=O)C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetate?
The InChIKey is HEADQYBCEOAGNN-MELADBBJSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-22-16(21)9-12-5-6-13(14(10-19)23-12)18-15(20)8-11-4-2-3-7-17-11/h2-7,12-14,19H,8-10H2,1H3,(H,18,20)/t12-,13-,14+/m0/s1.
What are the key properties of methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetate?
methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetate has a molecular weight of 320.35 g/mol, XLogP of -0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetate is sourced from PubChem (CID 53382612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).