(2S)-3-[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]propane-1,2-diol

C9H20NO3+ — CID 6591382

IUPAC(2S)-3-[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]propane-1,2-diol
SMILESOC[C@@H](O)C[NH+]1CCC[C@H](CO)C1
InChIInChI=1S/C9H19NO3/c11-6-8-2-1-3-10(4-8)5-9(13)7-12/h8-9,11-13H,1-7H2/p+1/t8-,9-/m0/s1
InChIKeyRYIZWLRFYZKABG-IUCAKERBSA-O
MW190.26 g/mol
LogP-2.37
Rot. Bonds4

About (2S)-3-[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]propane-1,2-diol

(2S)-3-[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]propane-1,2-diol (PubChem CID 6591382) has the molecular formula C9H20NO3+ and a molecular weight of 190.26 g/mol. Its IUPAC name is (2S)-3-[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]propane-1,2-diol
PubChem CID6591382
Molecular FormulaC9H20NO3+
Molecular Weight190.26 g/mol
Exact Mass190.14
IUPAC Name(2S)-3-[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]propane-1,2-diol
SMILESOC[C@@H](O)C[NH+]1CCC[C@H](CO)C1
InChIInChI=1S/C9H19NO3/c11-6-8-2-1-3-10(4-8)5-9(13)7-12/h8-9,11-13H,1-7H2/p+1/t8-,9-/m0/s1
InChIKeyRYIZWLRFYZKABG-IUCAKERBSA-O
XLogP-2.37
TPSA65.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 5-2.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-pyrrolidin-1-ium-1-ylpropane-1,2-diol
CID 6951375
[(3S)-1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanol
CID 6937809
[(3R)-1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]methanol
CID 2223740
ethylcyclobutane;propane-1,2,3-triol
CID 23171105
CID 172570725
CID 172570725
(2S)-4-cyclohexylbutane-1,2-diol
CID 11171243
4-[[(3R)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8547498
cyclotetradecylmethanol
CID 23468347
3-(cyclopentylmethylamino)propane-1,2-diol
CID 60900461
3-cyclopropylpropane-1,2-diol
CID 13302066
3-(cycloheptylmethylamino)propane-1,2-diol
CID 66176972
[(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol
CID 7047277

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]propane-1,2-diol (CID 6591382) is (2S)-3-[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]propane-1,2-diol is OC[C@@H](O)C[NH+]1CCC[C@H](CO)C1.
What is the InChIKey of (2S)-3-[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]propane-1,2-diol?
The InChIKey is RYIZWLRFYZKABG-IUCAKERBSA-O. The full InChI is InChI=1S/C9H19NO3/c11-6-8-2-1-3-10(4-8)5-9(13)7-12/h8-9,11-13H,1-7H2/p+1/t8-,9-/m0/s1.
What are the key properties of (2S)-3-[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]propane-1,2-diol?
(2S)-3-[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]propane-1,2-diol has a molecular weight of 190.26 g/mol, XLogP of -2.37, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3S)-3-(hydroxymethyl)piperidin-1-ium-1-yl]propane-1,2-diol is sourced from PubChem (CID 6591382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).