3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C12H19F3N2O2 — CID 111442440

IUPAC3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1C(N2CCCC(CO)C2)CCN1CC(F)(F)F
InChIInChI=1S/C12H19F3N2O2/c13-12(14,15)8-17-5-3-10(11(17)19)16-4-1-2-9(6-16)7-18/h9-10,18H,1-8H2
InChIKeyPEBIHHAEGOYYRO-UHFFFAOYSA-N
MW280.29 g/mol
LogP0.85
Rot. Bonds3

About 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 111442440) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID111442440
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC Name3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1C(N2CCCC(CO)C2)CCN1CC(F)(F)F
InChIInChI=1S/C12H19F3N2O2/c13-12(14,15)8-17-5-3-10(11(17)19)16-4-1-2-9(6-16)7-18/h9-10,18H,1-8H2
InChIKeyPEBIHHAEGOYYRO-UHFFFAOYSA-N
XLogP0.85
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylthiomorpholin-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 56787375
(3S)-3-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 100848210
(3R)-3-[(2S)-2-ethylmorpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 95619611
N-cyclopropyl-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-4-carboxamide
CID 163352596
6-methyl-2-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]azetidin-3-yl]methyl]pyridazin-3-one
CID 126927120
(3S)-3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 95619582
3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 163356065
3-(4-methylsulfonylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 75469540
4-[3-(hydroxymethyl)piperidin-1-yl]cyclohexan-1-one
CID 114762063
2-[3-(hydroxymethyl)pyrrolidin-1-yl]cyclopentan-1-one
CID 112626361
3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;hydrochloride
CID 120775548
2,2-dimethyl-N-[2-oxo-2-[4-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]piperazin-1-yl]ethyl]propanamide
CID 97342815

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 111442440) is 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is O=C1C(N2CCCC(CO)C2)CCN1CC(F)(F)F.
What is the InChIKey of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is PEBIHHAEGOYYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2/c13-12(14,15)8-17-5-3-10(11(17)19)16-4-1-2-9(6-16)7-18/h9-10,18H,1-8H2.
What are the key properties of 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 280.29 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 111442440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).