4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C12H17F3N2O3 — CID 79028808

IUPAC4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCC[C@H]2CO)CN1CC(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)7-16-5-8(4-10(16)19)11(20)17-3-1-2-9(17)6-18/h8-9,18H,1-7H2/t8?,9-/m0/s1
InChIKeyHGBSIYNERWIWEB-GKAPJAKFSA-N
MW294.27 g/mol
LogP0.38
Rot. Bonds3

About 4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 79028808) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID79028808
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCC[C@H]2CO)CN1CC(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)7-16-5-8(4-10(16)19)11(20)17-3-1-2-9(17)6-18/h8-9,18H,1-7H2/t8?,9-/m0/s1
InChIKeyHGBSIYNERWIWEB-GKAPJAKFSA-N
XLogP0.38
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 79028808) is 4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is O=C1CC(C(=O)N2CCC[C@H]2CO)CN1CC(F)(F)F.
What is the InChIKey of 4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is HGBSIYNERWIWEB-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c13-12(14,15)7-16-5-8(4-10(16)19)11(20)17-3-1-2-9(17)6-18/h8-9,18H,1-7H2/t8?,9-/m0/s1.
What are the key properties of 4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 294.27 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 79028808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).