[[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]-ethoxyphosphinic acid

C8H16F2NO6P — CID 11587374

IUPAC[[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C(F)(F)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H16F2NO6P/c1-2-17-18(15,16)8(9,10)7-6(14)5(13)4(3-12)11-7/h4-7,11-14H,2-3H2,1H3,(H,15,16)/t4-,5-,6+,7+/m1/s1
InChIKeyGUEGWFCSQCNJQD-JWXFUTCRSA-N
MW291.19 g/mol
LogP-1.14
Rot. Bonds5

About [[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]-ethoxyphosphinic acid

[[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]-ethoxyphosphinic acid (PubChem CID 11587374) has the molecular formula C8H16F2NO6P and a molecular weight of 291.19 g/mol. Its IUPAC name is [[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]-ethoxyphosphinic acid.

Molecular Properties

Compound Name[[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]-ethoxyphosphinic acid
PubChem CID11587374
Molecular FormulaC8H16F2NO6P
Molecular Weight291.19 g/mol
Exact Mass291.07
IUPAC Name[[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C(F)(F)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H16F2NO6P/c1-2-17-18(15,16)8(9,10)7-6(14)5(13)4(3-12)11-7/h4-7,11-14H,2-3H2,1H3,(H,15,16)/t4-,5-,6+,7+/m1/s1
InChIKeyGUEGWFCSQCNJQD-JWXFUTCRSA-N
XLogP-1.14
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 5-1.14
H-Bond Donors ≤ 55
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,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]-ethoxyphosphinic acid?
The IUPAC name of [[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]-ethoxyphosphinic acid (CID 11587374) is [[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]-ethoxyphosphinic acid.
What is the SMILES notation for [[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]-ethoxyphosphinic acid?
The canonical SMILES for [[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]-ethoxyphosphinic acid is CCOP(=O)(O)C(F)(F)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]-ethoxyphosphinic acid?
The InChIKey is GUEGWFCSQCNJQD-JWXFUTCRSA-N. The full InChI is InChI=1S/C8H16F2NO6P/c1-2-17-18(15,16)8(9,10)7-6(14)5(13)4(3-12)11-7/h4-7,11-14H,2-3H2,1H3,(H,15,16)/t4-,5-,6+,7+/m1/s1.
What are the key properties of [[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]-ethoxyphosphinic acid?
[[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]-ethoxyphosphinic acid has a molecular weight of 291.19 g/mol, XLogP of -1.14, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-difluoromethyl]-ethoxyphosphinic acid is sourced from PubChem (CID 11587374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).