3,3,3-trifluoro-1-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one

C12H17F3N2O2S — CID 97005212

IUPAC3,3,3-trifluoro-1-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C([C@@H]1CCCN1C(=O)CC(F)(F)F)N1CCSCC1
InChIInChI=1S/C12H17F3N2O2S/c13-12(14,15)8-10(18)17-3-1-2-9(17)11(19)16-4-6-20-7-5-16/h9H,1-8H2/t9-/m0/s1
InChIKeyLSQZPRJOHYHZOX-VIFPVBQESA-N
MW310.34 g/mol
LogP1.51
Rot. Bonds2

About 3,3,3-trifluoro-1-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one

3,3,3-trifluoro-1-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 97005212) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
PubChem CID97005212
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC Name3,3,3-trifluoro-1-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C([C@@H]1CCCN1C(=O)CC(F)(F)F)N1CCSCC1
InChIInChI=1S/C12H17F3N2O2S/c13-12(14,15)8-10(18)17-3-1-2-9(17)11(19)16-4-6-20-7-5-16/h9H,1-8H2/t9-/m0/s1
InChIKeyLSQZPRJOHYHZOX-VIFPVBQESA-N
XLogP1.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopentyloxy-1-[(2R)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]ethanone
CID 95622453
3,3-dimethyl-1,5-bis[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pentane-1,5-dione
CID 10928641
3,3,3-trifluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 79029042
2-amino-3-methoxy-1-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 120990207
[1-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
CID 120990209
2-bromo-1-[2-(piperidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 102537702
1-[2-(1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119415727
(2S)-N,N-diethyl-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-sulfonamide
CID 95177282
(2R)-N-(2-fluorophenyl)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxamide
CID 95769870
3,3-dimethyl-1-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119544158
1-[2-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 119410683
thiomorpholin-4-yl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 87019770

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one (CID 97005212) is 3,3,3-trifluoro-1-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one is O=C([C@@H]1CCCN1C(=O)CC(F)(F)F)N1CCSCC1.
What is the InChIKey of 3,3,3-trifluoro-1-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is LSQZPRJOHYHZOX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c13-12(14,15)8-10(18)17-3-1-2-9(17)11(19)16-4-6-20-7-5-16/h9H,1-8H2/t9-/m0/s1.
What are the key properties of 3,3,3-trifluoro-1-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 310.34 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 97005212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).