(2R,3S,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-ium-3,4-diol chloride

C6H14ClNO3 — CID 11480856

IUPAC(2R,3S,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-ium-3,4-diol chloride
SMILESC[C@H]1[NH2+][C@H](CO)[C@H](O)[C@H]1O.[Cl-]
InChIInChI=1S/C6H13NO3.ClH/c1-3-5(9)6(10)4(2-8)7-3;/h3-10H,2H2,1H3;1H/t3-,4-,5+,6+;/m1./s1
InChIKeyLBVKMZXSZMZAST-QAYODLCCSA-N
MW183.63 g/mol
LogP-5.96
Rot. Bonds1

About (2R,3S,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-ium-3,4-diol chloride

(2R,3S,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-ium-3,4-diol chloride (PubChem CID 11480856) has the molecular formula C6H14ClNO3 and a molecular weight of 183.63 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-ium-3,4-diol chloride.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-ium-3,4-diol chloride
PubChem CID11480856
Molecular FormulaC6H14ClNO3
Molecular Weight183.63 g/mol
Exact Mass183.07
IUPAC Name(2R,3S,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-ium-3,4-diol chloride
SMILESC[C@H]1[NH2+][C@H](CO)[C@H](O)[C@H]1O.[Cl-]
InChIInChI=1S/C6H13NO3.ClH/c1-3-5(9)6(10)4(2-8)7-3;/h3-10H,2H2,1H3;1H/t3-,4-,5+,6+;/m1./s1
InChIKeyLBVKMZXSZMZAST-QAYODLCCSA-N
XLogP-5.96
TPSA77.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.63
LogP ≤ 5-5.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S,5R,6R)-6-(hydroxymethyl)piperidin-1-ium-2,3,4,5-tetrol
CID 90658360
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-methoxypiperidin-1-ium-3,4-diol chloride
CID 10656232
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-phenylpyrrolidin-1-ium-3,4-diol
CID 135009649
5-(hydroxymethyl)-2,4-dimethylpiperidin-1-ium-3-ol
CID 140575033
2,3,4,5,6-pentamethylcyclohexan-1-ol
CID 18730220
3-(hydroxymethyl)-5-methylcyclopentane-1,2,4-triol
CID 123934706
(2R,5R)-6-(hydroxymethyl)-2,4,5-trimethyloxan-3-ol
CID 168899706
(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4-dimethyloxane-2,5-diol
CID 90247742
(2S,3R,4S)-4-bromo-5-(hydroxymethyl)-2-methyloxolan-3-ol
CID 58758219
(1S,2S,3S,5R,6R,7S,8S)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol
CID 53494397
(2R)-2,3-dimethylcyclopropan-1-ol
CID 173306707
(2R,4R)-2-(hydroxymethyl)-5-methylpyrrolidine-3,4-diol
CID 59658610

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-ium-3,4-diol chloride?
The IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-ium-3,4-diol chloride (CID 11480856) is (2R,3S,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-ium-3,4-diol chloride.
What is the SMILES notation for (2R,3S,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-ium-3,4-diol chloride?
The canonical SMILES for (2R,3S,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-ium-3,4-diol chloride is C[C@H]1[NH2+][C@H](CO)[C@H](O)[C@H]1O.[Cl-].
What is the InChIKey of (2R,3S,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-ium-3,4-diol chloride?
The InChIKey is LBVKMZXSZMZAST-QAYODLCCSA-N. The full InChI is InChI=1S/C6H13NO3.ClH/c1-3-5(9)6(10)4(2-8)7-3;/h3-10H,2H2,1H3;1H/t3-,4-,5+,6+;/m1./s1.
What are the key properties of (2R,3S,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-ium-3,4-diol chloride?
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-ium-3,4-diol chloride has a molecular weight of 183.63 g/mol, XLogP of -5.96, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidin-1-ium-3,4-diol chloride is sourced from PubChem (CID 11480856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).