4-[(3S)-3-hydroxypiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C12H17F3N2O3 — CID 107224724

IUPAC4-[(3S)-3-hydroxypiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCC[C@H](O)C2)CN1CC(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)7-17-5-8(4-10(17)19)11(20)16-3-1-2-9(18)6-16/h8-9,18H,1-7H2/t8?,9-/m0/s1
InChIKeyCTOPCWNAHGFPCD-GKAPJAKFSA-N
MW294.27 g/mol
LogP0.38
Rot. Bonds2

About 4-[(3S)-3-hydroxypiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

4-[(3S)-3-hydroxypiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 107224724) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 4-[(3S)-3-hydroxypiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(3S)-3-hydroxypiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID107224724
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name4-[(3S)-3-hydroxypiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCC[C@H](O)C2)CN1CC(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)7-17-5-8(4-10(17)19)11(20)16-3-1-2-9(18)6-16/h8-9,18H,1-7H2/t8?,9-/m0/s1
InChIKeyCTOPCWNAHGFPCD-GKAPJAKFSA-N
XLogP0.38
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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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Related Compounds

3,3-difluoro-1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]butan-1-one
CID 126790798
4-(3-Hydroxypiperidine-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 43419634
4-(4-Hydroxypiperidine-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 43419658
4-[2-(Hydroxymethyl)piperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 43428965
4-[3-(Hydroxymethyl)piperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 43430785
N-(2-hydroxypropyl)-N-methyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 55060626
4-[4-(Hydroxymethyl)piperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 60957390
(3-Hydroxypiperidin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 63708238
N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 65995101
Pyrrolidin-1-yl-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methanone
CID 75507561
pyrrolidin-1-yl-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]methanone
CID 97833115
pyrrolidin-1-yl-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]methanone
CID 97833116

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-hydroxypiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 4-[(3S)-3-hydroxypiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 107224724) is 4-[(3S)-3-hydroxypiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[(3S)-3-hydroxypiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 4-[(3S)-3-hydroxypiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is O=C1CC(C(=O)N2CCC[C@H](O)C2)CN1CC(F)(F)F.
What is the InChIKey of 4-[(3S)-3-hydroxypiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is CTOPCWNAHGFPCD-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c13-12(14,15)7-17-5-8(4-10(17)19)11(20)16-3-1-2-9(18)6-16/h8-9,18H,1-7H2/t8?,9-/m0/s1.
What are the key properties of 4-[(3S)-3-hydroxypiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
4-[(3S)-3-hydroxypiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 294.27 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-hydroxypiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 107224724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).