(2R,3S,4R,5S)-2-(1-diethoxyphosphoryl-2-hydroxyethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride

C11H25ClNO6P — CID 11493701

IUPAC(2R,3S,4R,5S)-2-(1-diethoxyphosphoryl-2-hydroxyethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride
SMILESCCOP(=O)(OCC)C(CO)[C@@H]1N[C@@H](C)[C@@H](O)[C@H]1O.Cl
InChIInChI=1S/C11H24NO6P.ClH/c1-4-17-19(16,18-5-2)8(6-13)9-11(15)10(14)7(3)12-9;/h7-15H,4-6H2,1-3H3;1H/t7-,8?,9-,10+,11-;/m0./s1
InChIKeyJCNVZEASJXJMAW-GJAJUVPWSA-N
MW333.75 g/mol
LogP0.12
Rot. Bonds7

About (2R,3S,4R,5S)-2-(1-diethoxyphosphoryl-2-hydroxyethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride

(2R,3S,4R,5S)-2-(1-diethoxyphosphoryl-2-hydroxyethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride (PubChem CID 11493701) has the molecular formula C11H25ClNO6P and a molecular weight of 333.75 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2-(1-diethoxyphosphoryl-2-hydroxyethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride.

Molecular Properties

Compound Name(2R,3S,4R,5S)-2-(1-diethoxyphosphoryl-2-hydroxyethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride
PubChem CID11493701
Molecular FormulaC11H25ClNO6P
Molecular Weight333.75 g/mol
Exact Mass333.11
IUPAC Name(2R,3S,4R,5S)-2-(1-diethoxyphosphoryl-2-hydroxyethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride
SMILESCCOP(=O)(OCC)C(CO)[C@@H]1N[C@@H](C)[C@@H](O)[C@H]1O.Cl
InChIInChI=1S/C11H24NO6P.ClH/c1-4-17-19(16,18-5-2)8(6-13)9-11(15)10(14)7(3)12-9;/h7-15H,4-6H2,1-3H3;1H/t7-,8?,9-,10+,11-;/m0./s1
InChIKeyJCNVZEASJXJMAW-GJAJUVPWSA-N
XLogP0.12
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5S,6R)-2-(diethoxyphosphorylmethyl)-6-(hydroxymethyl)piperidine-3,4,5-triol
CID 135053796
(2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol
CID 11514357
(2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride
CID 11522107
(2S,3S,4R,5S)-2-(2-diethoxyphosphorylethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride
CID 11544233
(2R,3S,4R,5S)-2-(diethoxyphosphorylmethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride
CID 11558541
(2R,3S,4R,5S)-2-(diethoxyphosphorylmethyl)-5-methylpyrrolidine-3,4-diol
CID 11558542
(2S,3R,4R,5S)-2-dimethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride
CID 11594118
(2S,3S,4R,5S)-2-[(2R)-2-diethoxyphosphoryl-2-hydroxyethyl]-5-methylpyrrolidine-3,4-diol;hydrochloride
CID 11624142
(2S,3S,4R,5S)-2-[(2S)-2-diethoxyphosphoryl-2-hydroxyethyl]-5-methylpyrrolidine-3,4-diol;hydrochloride
CID 11660014
(2S,3R,4R,5R)-2-(diethoxyphosphorylmethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 10589016
(2R,3R,4R,5R)-2-(diethoxyphosphorylmethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 10755388
(2S,3R,4S,5R,6R)-2-diethoxyphosphoryl-6-(hydroxymethyl)piperidine-3,4,5-triol
CID 11087851

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-2-(1-diethoxyphosphoryl-2-hydroxyethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride?
The IUPAC name of (2R,3S,4R,5S)-2-(1-diethoxyphosphoryl-2-hydroxyethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride (CID 11493701) is (2R,3S,4R,5S)-2-(1-diethoxyphosphoryl-2-hydroxyethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride.
What is the SMILES notation for (2R,3S,4R,5S)-2-(1-diethoxyphosphoryl-2-hydroxyethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride?
The canonical SMILES for (2R,3S,4R,5S)-2-(1-diethoxyphosphoryl-2-hydroxyethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride is CCOP(=O)(OCC)C(CO)[C@@H]1N[C@@H](C)[C@@H](O)[C@H]1O.Cl.
What is the InChIKey of (2R,3S,4R,5S)-2-(1-diethoxyphosphoryl-2-hydroxyethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride?
The InChIKey is JCNVZEASJXJMAW-GJAJUVPWSA-N. The full InChI is InChI=1S/C11H24NO6P.ClH/c1-4-17-19(16,18-5-2)8(6-13)9-11(15)10(14)7(3)12-9;/h7-15H,4-6H2,1-3H3;1H/t7-,8?,9-,10+,11-;/m0./s1.
What are the key properties of (2R,3S,4R,5S)-2-(1-diethoxyphosphoryl-2-hydroxyethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride?
(2R,3S,4R,5S)-2-(1-diethoxyphosphoryl-2-hydroxyethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride has a molecular weight of 333.75 g/mol, XLogP of 0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-2-(1-diethoxyphosphoryl-2-hydroxyethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride is sourced from PubChem (CID 11493701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).