(3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-diol

C6H11F2NO2 — CID 124681434

IUPAC(3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-diol
SMILESO[C@H]1CN(CC(F)F)C[C@@H]1O
InChIInChI=1S/C6H11F2NO2/c7-6(8)3-9-1-4(10)5(11)2-9/h4-6,10-11H,1-3H2/t4-,5-/m0/s1
InChIKeyVCHJFTHAYVVEPI-WHFBIAKZSA-N
MW167.15 g/mol
LogP-0.71
Rot. Bonds2

About (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-diol

(3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-diol (PubChem CID 124681434) has the molecular formula C6H11F2NO2 and a molecular weight of 167.15 g/mol. Its IUPAC name is (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-diol
PubChem CID124681434
Molecular FormulaC6H11F2NO2
Molecular Weight167.15 g/mol
Exact Mass167.08
IUPAC Name(3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-diol
SMILESO[C@H]1CN(CC(F)F)C[C@@H]1O
InChIInChI=1S/C6H11F2NO2/c7-6(8)3-9-1-4(10)5(11)2-9/h4-6,10-11H,1-3H2/t4-,5-/m0/s1
InChIKeyVCHJFTHAYVVEPI-WHFBIAKZSA-N
XLogP-0.71
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.15
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-Pyrrolidinyl)propane-1,2-diol
CID 174452
(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ol
CID 64116183
1-(2-Fluoroethyl)pyrrolidin-3-ol
CID 22436476
3-(3-Hydroxypyrrolidin-1-yl)propane-1,2-diol
CID 57486051
1-(2,2-Difluoroethyl)pyrrolidin-3-ol
CID 62918041
(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-ol
CID 64115141
1-(3-Fluoropropyl)pyrrolidin-3-ol
CID 81113801
(3R,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-diol
CID 79419670
(3R,4S)-1-ethylpyrrolidine-3,4-diol hydrochloride
CID 165475445
(3R,4S)-1-methylpyrrolidine-3,4-diol hydrochloride
CID 165694161
1-Hydroxymethyl-3-hydroxypyrrolidine
CID 19020439
1,1,1-Trifluoro-3-(pyrrolidin-1-yl)propan-2-ol
CID 558507

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-diol?
The IUPAC name of (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-diol (CID 124681434) is (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-diol is O[C@H]1CN(CC(F)F)C[C@@H]1O.
What is the InChIKey of (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-diol?
The InChIKey is VCHJFTHAYVVEPI-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H11F2NO2/c7-6(8)3-9-1-4(10)5(11)2-9/h4-6,10-11H,1-3H2/t4-,5-/m0/s1.
What are the key properties of (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-diol?
(3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-diol has a molecular weight of 167.15 g/mol, XLogP of -0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 124681434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).