(2R,3R,4S,6R)-2,6-bis(hydroxymethyl)-1-methylpiperidine-3,4-diol;hydrochloride

C8H18ClNO4 — CID 71545444

IUPAC(2R,3R,4S,6R)-2,6-bis(hydroxymethyl)-1-methylpiperidine-3,4-diol;hydrochloride
SMILESCN1[C@@H](CO)C[C@H](O)[C@H](O)[C@H]1CO.Cl
InChIInChI=1S/C8H17NO4.ClH/c1-9-5(3-10)2-7(12)8(13)6(9)4-11;/h5-8,10-13H,2-4H2,1H3;1H/t5-,6-,7+,8-;/m1./s1
InChIKeyULJDBJOMVLKADP-HZIXLPQISA-N
MW227.69 g/mol
LogP-1.81
Rot. Bonds2

About (2R,3R,4S,6R)-2,6-bis(hydroxymethyl)-1-methylpiperidine-3,4-diol;hydrochloride

(2R,3R,4S,6R)-2,6-bis(hydroxymethyl)-1-methylpiperidine-3,4-diol;hydrochloride (PubChem CID 71545444) has the molecular formula C8H18ClNO4 and a molecular weight of 227.69 g/mol. Its IUPAC name is (2R,3R,4S,6R)-2,6-bis(hydroxymethyl)-1-methylpiperidine-3,4-diol;hydrochloride.

Molecular Properties

Compound Name(2R,3R,4S,6R)-2,6-bis(hydroxymethyl)-1-methylpiperidine-3,4-diol;hydrochloride
PubChem CID71545444
Molecular FormulaC8H18ClNO4
Molecular Weight227.69 g/mol
Exact Mass227.09
IUPAC Name(2R,3R,4S,6R)-2,6-bis(hydroxymethyl)-1-methylpiperidine-3,4-diol;hydrochloride
SMILESCN1[C@@H](CO)C[C@H](O)[C@H](O)[C@H]1CO.Cl
InChIInChI=1S/C8H17NO4.ClH/c1-9-5(3-10)2-7(12)8(13)6(9)4-11;/h5-8,10-13H,2-4H2,1H3;1H/t5-,6-,7+,8-;/m1./s1
InChIKeyULJDBJOMVLKADP-HZIXLPQISA-N
XLogP-1.81
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 5-1.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4R)-2-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol;tungsten
CID 59014492
(1S,2S,3S,5S,7S,8S)-5-(hydroxymethyl)-3-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 134861827
[(2S,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methanol
CID 59117705
(3S,5R)-5-(hydroxymethyl)-1-methylpyrrolidin-3-ol;hydrochloride
CID 133109107
2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol
CID 68619981
(1R,2R,3R,5R,7R,8R)-5-(3-hydroxybutyl)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 11254004
(4R)-2-(hydroxymethyl)-1-propylpiperidine-3,4-diol
CID 143047717
N-[[(1R,2S,3S,5S,7R)-1,2,7-trihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl]acetamide
CID 102220499
(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol
CID 58948082
2-(hydroxymethyl)-1-methylpyrrolidin-3-ol
CID 20607201
(2S,3S,4S)-1,2-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 67860397
(2R,3R,4R)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 10103686

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,6R)-2,6-bis(hydroxymethyl)-1-methylpiperidine-3,4-diol;hydrochloride?
The IUPAC name of (2R,3R,4S,6R)-2,6-bis(hydroxymethyl)-1-methylpiperidine-3,4-diol;hydrochloride (CID 71545444) is (2R,3R,4S,6R)-2,6-bis(hydroxymethyl)-1-methylpiperidine-3,4-diol;hydrochloride.
What is the SMILES notation for (2R,3R,4S,6R)-2,6-bis(hydroxymethyl)-1-methylpiperidine-3,4-diol;hydrochloride?
The canonical SMILES for (2R,3R,4S,6R)-2,6-bis(hydroxymethyl)-1-methylpiperidine-3,4-diol;hydrochloride is CN1[C@@H](CO)C[C@H](O)[C@H](O)[C@H]1CO.Cl.
What is the InChIKey of (2R,3R,4S,6R)-2,6-bis(hydroxymethyl)-1-methylpiperidine-3,4-diol;hydrochloride?
The InChIKey is ULJDBJOMVLKADP-HZIXLPQISA-N. The full InChI is InChI=1S/C8H17NO4.ClH/c1-9-5(3-10)2-7(12)8(13)6(9)4-11;/h5-8,10-13H,2-4H2,1H3;1H/t5-,6-,7+,8-;/m1./s1.
What are the key properties of (2R,3R,4S,6R)-2,6-bis(hydroxymethyl)-1-methylpiperidine-3,4-diol;hydrochloride?
(2R,3R,4S,6R)-2,6-bis(hydroxymethyl)-1-methylpiperidine-3,4-diol;hydrochloride has a molecular weight of 227.69 g/mol, XLogP of -1.81, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,6R)-2,6-bis(hydroxymethyl)-1-methylpiperidine-3,4-diol;hydrochloride is sourced from PubChem (CID 71545444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).