(2S,3S,4S)-2-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol

C7H12F3NO3 — CID 10420816

IUPAC(2S,3S,4S)-2-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol
SMILESOC[C@H]1[C@H](O)[C@@H](O)CN1CC(F)(F)F
InChIInChI=1S/C7H12F3NO3/c8-7(9,10)3-11-1-5(13)6(14)4(11)2-12/h4-6,12-14H,1-3H2/t4-,5-,6-/m0/s1
InChIKeyITBZTMURQMEUAL-ZLUOBGJFSA-N
MW215.17 g/mol
LogP-1.05
Rot. Bonds2

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

(2S,3S,4S)-2-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol (PubChem CID 10420816) has the molecular formula C7H12F3NO3 and a molecular weight of 215.17 g/mol. Its IUPAC name is (2S,3S,4S)-2-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S)-2-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol
PubChem CID10420816
Molecular FormulaC7H12F3NO3
Molecular Weight215.17 g/mol
Exact Mass215.08
IUPAC Name(2S,3S,4S)-2-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol
SMILESOC[C@H]1[C@H](O)[C@@H](O)CN1CC(F)(F)F
InChIInChI=1S/C7H12F3NO3/c8-7(9,10)3-11-1-5(13)6(14)4(11)2-12/h4-6,12-14H,1-3H2/t4-,5-,6-/m0/s1
InChIKeyITBZTMURQMEUAL-ZLUOBGJFSA-N
XLogP-1.05
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-Pyrrolidinediol, 2-(hydroxymethyl)-1-methyl-, (2R,3R,4R)-
CID 451992
Spyqwytvwzbehs-fsdsqadbsa-
CID 10419725
MeLAB
CID 451993
N-Methyl-1,4-dideoxy-1,4-imino-D-ribitol
CID 452008
(2R,3R,4R)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 464727
(2S,3S,4S)-1-Butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 10058315
(2S,4R)-4-hydroxy-1-methyl-2-pyrrolidinemethanol
CID 10749213
(3S,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-ol
CID 15594658
(2~{R},3~{S},4~{R})-2-(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol
CID 171116056
2-(Hydroxymethyl)-1-methylpyrrolidine-3,4-diol
CID 10130032
2-(Hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol
CID 9815780
(2R,3R,4R)-2-(Hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol
CID 10104711

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4S)-2-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol (CID 10420816) is (2S,3S,4S)-2-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4S)-2-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4S)-2-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol is OC[C@H]1[C@H](O)[C@@H](O)CN1CC(F)(F)F.
What is the InChIKey of (2S,3S,4S)-2-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol?
The InChIKey is ITBZTMURQMEUAL-ZLUOBGJFSA-N. The full InChI is InChI=1S/C7H12F3NO3/c8-7(9,10)3-11-1-5(13)6(14)4(11)2-12/h4-6,12-14H,1-3H2/t4-,5-,6-/m0/s1.
What are the key properties of (2S,3S,4S)-2-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol?
(2S,3S,4S)-2-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol has a molecular weight of 215.17 g/mol, XLogP of -1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 10420816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).