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

C9H21ClNO5P — CID 11522107

IUPAC(2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride
SMILESCCOP(=O)(OCC)[C@@H]1N[C@@H](C)[C@@H](O)[C@H]1O.Cl
InChIInChI=1S/C9H20NO5P.ClH/c1-4-14-16(13,15-5-2)9-8(12)7(11)6(3)10-9;/h6-12H,4-5H2,1-3H3;1H/t6-,7+,8+,9-;/m0./s1
InChIKeyPWPCNADDDXLXSV-YFNZCNHDSA-N
MW289.70 g/mol
LogP0.71
Rot. Bonds5

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

(2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride (PubChem CID 11522107) has the molecular formula C9H21ClNO5P and a molecular weight of 289.70 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride
PubChem CID11522107
Molecular FormulaC9H21ClNO5P
Molecular Weight289.70 g/mol
Exact Mass289.08
IUPAC Name(2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride
SMILESCCOP(=O)(OCC)[C@@H]1N[C@@H](C)[C@@H](O)[C@H]1O.Cl
InChIInChI=1S/C9H20NO5P.ClH/c1-4-14-16(13,15-5-2)9-8(12)7(11)6(3)10-9;/h6-12H,4-5H2,1-3H3;1H/t6-,7+,8+,9-;/m0./s1
InChIKeyPWPCNADDDXLXSV-YFNZCNHDSA-N
XLogP0.71
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.70
LogP ≤ 50.71
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,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride?
The IUPAC name of (2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride (CID 11522107) is (2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride.
What is the SMILES notation for (2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride?
The canonical SMILES for (2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride is CCOP(=O)(OCC)[C@@H]1N[C@@H](C)[C@@H](O)[C@H]1O.Cl.
What is the InChIKey of (2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride?
The InChIKey is PWPCNADDDXLXSV-YFNZCNHDSA-N. The full InChI is InChI=1S/C9H20NO5P.ClH/c1-4-14-16(13,15-5-2)9-8(12)7(11)6(3)10-9;/h6-12H,4-5H2,1-3H3;1H/t6-,7+,8+,9-;/m0./s1.
What are the key properties of (2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride?
(2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride has a molecular weight of 289.70 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol;hydrochloride is sourced from PubChem (CID 11522107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).