(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-morpholin-4-yloxolan-3-ol

C16H31N3O4 — CID 28961318

IUPAC(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-morpholin-4-yloxolan-3-ol
SMILESCN1CCC(NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCOCC2)CC1
InChIInChI=1S/C16H31N3O4/c1-18-4-2-12(3-5-18)17-10-13-15(16(21)14(11-20)23-13)19-6-8-22-9-7-19/h12-17,20-21H,2-11H2,1H3/t13-,14+,15+,16-/m1/s1
InChIKeyCIHAXUDUJPXXEF-FXUDXRNXSA-N
MW329.44 g/mol
LogP-1.51
Rot. Bonds5

About (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-morpholin-4-yloxolan-3-ol

(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-morpholin-4-yloxolan-3-ol (PubChem CID 28961318) has the molecular formula C16H31N3O4 and a molecular weight of 329.44 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-morpholin-4-yloxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-morpholin-4-yloxolan-3-ol
PubChem CID28961318
Molecular FormulaC16H31N3O4
Molecular Weight329.44 g/mol
Exact Mass329.23
IUPAC Name(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-morpholin-4-yloxolan-3-ol
SMILESCN1CCC(NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCOCC2)CC1
InChIInChI=1S/C16H31N3O4/c1-18-4-2-12(3-5-18)17-10-13-15(16(21)14(11-20)23-13)19-6-8-22-9-7-19/h12-17,20-21H,2-11H2,1H3/t13-,14+,15+,16-/m1/s1
InChIKeyCIHAXUDUJPXXEF-FXUDXRNXSA-N
XLogP-1.51
TPSA77.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-morpholin-4-yloxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-morpholin-4-yloxolan-3-ol (CID 28961318) is (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-morpholin-4-yloxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-morpholin-4-yloxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-morpholin-4-yloxolan-3-ol is CN1CCC(NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCOCC2)CC1.
What is the InChIKey of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-morpholin-4-yloxolan-3-ol?
The InChIKey is CIHAXUDUJPXXEF-FXUDXRNXSA-N. The full InChI is InChI=1S/C16H31N3O4/c1-18-4-2-12(3-5-18)17-10-13-15(16(21)14(11-20)23-13)19-6-8-22-9-7-19/h12-17,20-21H,2-11H2,1H3/t13-,14+,15+,16-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-morpholin-4-yloxolan-3-ol?
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-morpholin-4-yloxolan-3-ol has a molecular weight of 329.44 g/mol, XLogP of -1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-morpholin-4-yloxolan-3-ol is sourced from PubChem (CID 28961318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).