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

C9H20NO5P — CID 11514357

IUPAC(2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol
SMILESCCOP(=O)(OCC)[C@@H]1N[C@@H](C)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H20NO5P/c1-4-14-16(13,15-5-2)9-8(12)7(11)6(3)10-9/h6-12H,4-5H2,1-3H3/t6-,7+,8+,9-/m0/s1
InChIKeyRCSBDIHGEWFMNM-KDXUFGMBSA-N
MW253.23 g/mol
LogP0.29
Rot. Bonds5

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

(2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol (PubChem CID 11514357) has the molecular formula C9H20NO5P and a molecular weight of 253.23 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol
PubChem CID11514357
Molecular FormulaC9H20NO5P
Molecular Weight253.23 g/mol
Exact Mass253.11
IUPAC Name(2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol
SMILESCCOP(=O)(OCC)[C@@H]1N[C@@H](C)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H20NO5P/c1-4-14-16(13,15-5-2)9-8(12)7(11)6(3)10-9/h6-12H,4-5H2,1-3H3/t6-,7+,8+,9-/m0/s1
InChIKeyRCSBDIHGEWFMNM-KDXUFGMBSA-N
XLogP0.29
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 50.29
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?
The IUPAC name of (2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol (CID 11514357) is (2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol is CCOP(=O)(OCC)[C@@H]1N[C@@H](C)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol?
The InChIKey is RCSBDIHGEWFMNM-KDXUFGMBSA-N. The full InChI is InChI=1S/C9H20NO5P/c1-4-14-16(13,15-5-2)9-8(12)7(11)6(3)10-9/h6-12H,4-5H2,1-3H3/t6-,7+,8+,9-/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol?
(2S,3R,4R,5S)-2-diethoxyphosphoryl-5-methylpyrrolidine-3,4-diol has a molecular weight of 253.23 g/mol, XLogP of 0.29, 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 is sourced from PubChem (CID 11514357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).