methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-(pyridine-4-carbonylamino)oxan-2-yl]acetate

C15H20N2O5 — CID 53382606

IUPACmethyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-(pyridine-4-carbonylamino)oxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H](NC(=O)c2ccncc2)[C@@H](CO)O1
InChIInChI=1S/C15H20N2O5/c1-21-14(19)8-11-2-3-12(13(9-18)22-11)17-15(20)10-4-6-16-7-5-10/h4-7,11-13,18H,2-3,8-9H2,1H3,(H,17,20)/t11-,12-,13-/m1/s1
InChIKeySTYLNMNBKOHSOM-JHJVBQTASA-N
MW308.33 g/mol
LogP0.28
Rot. Bonds5

About methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-(pyridine-4-carbonylamino)oxan-2-yl]acetate

methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-(pyridine-4-carbonylamino)oxan-2-yl]acetate (PubChem CID 53382606) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-(pyridine-4-carbonylamino)oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-(pyridine-4-carbonylamino)oxan-2-yl]acetate
PubChem CID53382606
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Namemethyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-(pyridine-4-carbonylamino)oxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H](NC(=O)c2ccncc2)[C@@H](CO)O1
InChIInChI=1S/C15H20N2O5/c1-21-14(19)8-11-2-3-12(13(9-18)22-11)17-15(20)10-4-6-16-7-5-10/h4-7,11-13,18H,2-3,8-9H2,1H3,(H,17,20)/t11-,12-,13-/m1/s1
InChIKeySTYLNMNBKOHSOM-JHJVBQTASA-N
XLogP0.28
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-(pyridine-4-carbonylamino)oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-(pyridine-4-carbonylamino)oxan-2-yl]acetate (CID 53382606) is methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-(pyridine-4-carbonylamino)oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-(pyridine-4-carbonylamino)oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-(pyridine-4-carbonylamino)oxan-2-yl]acetate is COC(=O)C[C@H]1CC[C@@H](NC(=O)c2ccncc2)[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-(pyridine-4-carbonylamino)oxan-2-yl]acetate?
The InChIKey is STYLNMNBKOHSOM-JHJVBQTASA-N. The full InChI is InChI=1S/C15H20N2O5/c1-21-14(19)8-11-2-3-12(13(9-18)22-11)17-15(20)10-4-6-16-7-5-10/h4-7,11-13,18H,2-3,8-9H2,1H3,(H,17,20)/t11-,12-,13-/m1/s1.
What are the key properties of methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-(pyridine-4-carbonylamino)oxan-2-yl]acetate?
methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-(pyridine-4-carbonylamino)oxan-2-yl]acetate has a molecular weight of 308.33 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-(pyridine-4-carbonylamino)oxan-2-yl]acetate is sourced from PubChem (CID 53382606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).