(3S)-3-[(2S)-2-methylthiomorpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C11H17F3N2OS — CID 124780604

IUPAC(3S)-3-[(2S)-2-methylthiomorpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESC[C@H]1CN([C@H]2CCN(CC(F)(F)F)C2=O)CCS1
InChIInChI=1S/C11H17F3N2OS/c1-8-6-15(4-5-18-8)9-2-3-16(10(9)17)7-11(12,13)14/h8-9H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyBGRXJMQXZJVTPJ-IUCAKERBSA-N
MW282.33 g/mol
LogP1.59
Rot. Bonds2

About (3S)-3-[(2S)-2-methylthiomorpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3S)-3-[(2S)-2-methylthiomorpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 124780604) has the molecular formula C11H17F3N2OS and a molecular weight of 282.33 g/mol. Its IUPAC name is (3S)-3-[(2S)-2-methylthiomorpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(2S)-2-methylthiomorpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID124780604
Molecular FormulaC11H17F3N2OS
Molecular Weight282.33 g/mol
Exact Mass282.10
IUPAC Name(3S)-3-[(2S)-2-methylthiomorpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESC[C@H]1CN([C@H]2CCN(CC(F)(F)F)C2=O)CCS1
InChIInChI=1S/C11H17F3N2OS/c1-8-6-15(4-5-18-8)9-2-3-16(10(9)17)7-11(12,13)14/h8-9H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyBGRXJMQXZJVTPJ-IUCAKERBSA-N
XLogP1.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-Dimethyl-3-[4-[4-(trifluoromethyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
CID 21706637
1-[4-[4-(2,2-Difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one
CID 53572598
1-[2-Oxo-2-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 55949330
3-(2-Methylthiomorpholin-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 56787375
3-(1,1-Dioxo-1,4-thiazinan-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 60295108
3-(4-Propanoylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 60296838
3,3,3-Trifluoro-1-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 71876567
(2R)-1-[(4S)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one
CID 95292509
(2S)-1-[(4S)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one
CID 95292510
(2R)-1-[(4R)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one
CID 95292511
(2S)-1-[(4R)-4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-2-methylbutan-1-one
CID 95292512
(3R)-3-[(2R)-2-methylthiomorpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 95621696

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-2-methylthiomorpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(2S)-2-methylthiomorpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 124780604) is (3S)-3-[(2S)-2-methylthiomorpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(2S)-2-methylthiomorpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(2S)-2-methylthiomorpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is C[C@H]1CN([C@H]2CCN(CC(F)(F)F)C2=O)CCS1.
What is the InChIKey of (3S)-3-[(2S)-2-methylthiomorpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is BGRXJMQXZJVTPJ-IUCAKERBSA-N. The full InChI is InChI=1S/C11H17F3N2OS/c1-8-6-15(4-5-18-8)9-2-3-16(10(9)17)7-11(12,13)14/h8-9H,2-7H2,1H3/t8-,9-/m0/s1.
What are the key properties of (3S)-3-[(2S)-2-methylthiomorpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3S)-3-[(2S)-2-methylthiomorpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 282.33 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-2-methylthiomorpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 124780604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).