methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]acetate

C16H22N2O5 — CID 53382590

IUPACmethyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1
InChIInChI=1S/C16H22N2O5/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/h2-4,7,12-14,19H,5-6,8-10H2,1H3,(H,18,20)/t12-,13-,14+/m0/s1
InChIKeyBVADNLOPZSYEEK-MELADBBJSA-N
MW322.36 g/mol
LogP0.21
Rot. Bonds6

About methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]acetate

methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]acetate (PubChem CID 53382590) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]acetate
PubChem CID53382590
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Namemethyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1
InChIInChI=1S/C16H22N2O5/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/h2-4,7,12-14,19H,5-6,8-10H2,1H3,(H,18,20)/t12-,13-,14+/m0/s1
InChIKeyBVADNLOPZSYEEK-MELADBBJSA-N
XLogP0.21
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]acetate (CID 53382590) is methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]acetate is COC(=O)C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]acetate?
The InChIKey is BVADNLOPZSYEEK-MELADBBJSA-N. The full InChI is InChI=1S/C16H22N2O5/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/h2-4,7,12-14,19H,5-6,8-10H2,1H3,(H,18,20)/t12-,13-,14+/m0/s1.
What are the key properties of methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]acetate?
methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]acetate has a molecular weight of 322.36 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]acetate is sourced from PubChem (CID 53382590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).