(2S,3S,4R,5S)-2-(2-diethoxyphosphorylethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride

C11H25ClNO5P — CID 11544233

IUPAC(2S,3S,4R,5S)-2-(2-diethoxyphosphorylethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride
SMILESCCOP(=O)(CC[C@@H]1N[C@@H](C)[C@@H](O)[C@H]1O)OCC.Cl
InChIInChI=1S/C11H24NO5P.ClH/c1-4-16-18(15,17-5-2)7-6-9-11(14)10(13)8(3)12-9;/h8-14H,4-7H2,1-3H3;1H/t8-,9-,10+,11-;/m0./s1
InChIKeyWQMRGPCTUHMXNB-CWXCEVAHSA-N
MW317.75 g/mol
LogP1.15
Rot. Bonds7

About (2S,3S,4R,5S)-2-(2-diethoxyphosphorylethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride

(2S,3S,4R,5S)-2-(2-diethoxyphosphorylethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride (PubChem CID 11544233) has the molecular formula C11H25ClNO5P and a molecular weight of 317.75 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2-(2-diethoxyphosphorylethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride.

Molecular Properties

Compound Name(2S,3S,4R,5S)-2-(2-diethoxyphosphorylethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride
PubChem CID11544233
Molecular FormulaC11H25ClNO5P
Molecular Weight317.75 g/mol
Exact Mass317.12
IUPAC Name(2S,3S,4R,5S)-2-(2-diethoxyphosphorylethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride
SMILESCCOP(=O)(CC[C@@H]1N[C@@H](C)[C@@H](O)[C@H]1O)OCC.Cl
InChIInChI=1S/C11H24NO5P.ClH/c1-4-16-18(15,17-5-2)7-6-9-11(14)10(13)8(3)12-9;/h8-14H,4-7H2,1-3H3;1H/t8-,9-,10+,11-;/m0./s1
InChIKeyWQMRGPCTUHMXNB-CWXCEVAHSA-N
XLogP1.15
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-2-(2-diethoxyphosphorylethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride?
The IUPAC name of (2S,3S,4R,5S)-2-(2-diethoxyphosphorylethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride (CID 11544233) is (2S,3S,4R,5S)-2-(2-diethoxyphosphorylethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride.
What is the SMILES notation for (2S,3S,4R,5S)-2-(2-diethoxyphosphorylethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride?
The canonical SMILES for (2S,3S,4R,5S)-2-(2-diethoxyphosphorylethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride is CCOP(=O)(CC[C@@H]1N[C@@H](C)[C@@H](O)[C@H]1O)OCC.Cl.
What is the InChIKey of (2S,3S,4R,5S)-2-(2-diethoxyphosphorylethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride?
The InChIKey is WQMRGPCTUHMXNB-CWXCEVAHSA-N. The full InChI is InChI=1S/C11H24NO5P.ClH/c1-4-16-18(15,17-5-2)7-6-9-11(14)10(13)8(3)12-9;/h8-14H,4-7H2,1-3H3;1H/t8-,9-,10+,11-;/m0./s1.
What are the key properties of (2S,3S,4R,5S)-2-(2-diethoxyphosphorylethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride?
(2S,3S,4R,5S)-2-(2-diethoxyphosphorylethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride has a molecular weight of 317.75 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-2-(2-diethoxyphosphorylethyl)-5-methylpyrrolidine-3,4-diol;hydrochloride is sourced from PubChem (CID 11544233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).