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

C16H31F3N2O5 — CID 67670723

IUPAC(2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol;(2S,3S,4S)-2-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol
SMILESCCCCN1C[C@H](O)[C@@H](O)[C@@H]1CO.C[C@H]1[C@H](O)[C@@H](O)CN1CC(F)(F)F
InChIInChI=1S/C9H19NO3.C7H12F3NO2/c1-2-3-4-10-5-8(12)9(13)7(10)6-11;1-4-6(13)5(12)2-11(4)3-7(8,9)10/h7-9,11-13H,2-6H2,1H3;4-6,12-13H,2-3H2,1H3/t7-,8-,9-;4-,5-,6-/m00/s1
InChIKeyBOKNCQHZENCTJR-ONADONLWSA-N
MW388.43 g/mol
LogP-0.84
Rot. Bonds5

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

(2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol;(2S,3S,4S)-2-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol (PubChem CID 67670723) has the molecular formula C16H31F3N2O5 and a molecular weight of 388.43 g/mol. Its IUPAC name is (2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol;(2S,3S,4S)-2-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol;(2S,3S,4S)-2-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol
PubChem CID67670723
Molecular FormulaC16H31F3N2O5
Molecular Weight388.43 g/mol
Exact Mass388.22
IUPAC Name(2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol;(2S,3S,4S)-2-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol
SMILESCCCCN1C[C@H](O)[C@@H](O)[C@@H]1CO.C[C@H]1[C@H](O)[C@@H](O)CN1CC(F)(F)F
InChIInChI=1S/C9H19NO3.C7H12F3NO2/c1-2-3-4-10-5-8(12)9(13)7(10)6-11;1-4-6(13)5(12)2-11(4)3-7(8,9)10/h7-9,11-13H,2-6H2,1H3;4-6,12-13H,2-3H2,1H3/t7-,8-,9-;4-,5-,6-/m00/s1
InChIKeyBOKNCQHZENCTJR-ONADONLWSA-N
XLogP-0.84
TPSA107.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 5-0.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol;(2S,3S,4S)-2-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol;(2S,3S,4S)-2-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol (CID 67670723) is (2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol;(2S,3S,4S)-2-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol;(2S,3S,4S)-2-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol;(2S,3S,4S)-2-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol is CCCCN1C[C@H](O)[C@@H](O)[C@@H]1CO.C[C@H]1[C@H](O)[C@@H](O)CN1CC(F)(F)F.
What is the InChIKey of (2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol;(2S,3S,4S)-2-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol?
The InChIKey is BOKNCQHZENCTJR-ONADONLWSA-N. The full InChI is InChI=1S/C9H19NO3.C7H12F3NO2/c1-2-3-4-10-5-8(12)9(13)7(10)6-11;1-4-6(13)5(12)2-11(4)3-7(8,9)10/h7-9,11-13H,2-6H2,1H3;4-6,12-13H,2-3H2,1H3/t7-,8-,9-;4-,5-,6-/m00/s1.
What are the key properties of (2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol;(2S,3S,4S)-2-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol?
(2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol;(2S,3S,4S)-2-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol has a molecular weight of 388.43 g/mol, XLogP of -0.84, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol;(2S,3S,4S)-2-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 67670723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).