4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C12H17F3N2O3 — CID 62372361

IUPAC4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCC(CO)C2)CN1CC(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)7-17-5-9(3-10(17)19)11(20)16-2-1-8(4-16)6-18/h8-9,18H,1-7H2
InChIKeyBSJVLLJHRKJIEJ-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.24
Rot. Bonds3

About 4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 62372361) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID62372361
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCC(CO)C2)CN1CC(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)7-17-5-9(3-10(17)19)11(20)16-2-1-8(4-16)6-18/h8-9,18H,1-7H2
InChIKeyBSJVLLJHRKJIEJ-UHFFFAOYSA-N
XLogP0.24
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 ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 62372361) is 4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is O=C1CC(C(=O)N2CCC(CO)C2)CN1CC(F)(F)F.
What is the InChIKey of 4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is BSJVLLJHRKJIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c13-12(14,15)7-17-5-9(3-10(17)19)11(20)16-2-1-8(4-16)6-18/h8-9,18H,1-7H2.
What are the key properties of 4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 294.27 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 62372361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).