1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone

C8H13F3N2O2 — CID 129465553

IUPAC1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C8H13F3N2O2/c1-12-4-6(14)13-3-2-7(15,5-13)8(9,10)11/h12,15H,2-5H2,1H3/t7-/m0/s1
InChIKeyOYITUCICGCJXGJ-ZETCQYMHSA-N
MW226.20 g/mol
LogP-0.27
Rot. Bonds2

About 1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone

1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone (PubChem CID 129465553) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
PubChem CID129465553
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Name1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C8H13F3N2O2/c1-12-4-6(14)13-3-2-7(15,5-13)8(9,10)11/h12,15H,2-5H2,1H3/t7-/m0/s1
InChIKeyOYITUCICGCJXGJ-ZETCQYMHSA-N
XLogP-0.27
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethylpyrrolidine;N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]acetamide
CID 169177582
(S)-2-(3-Hydroxypyrrolidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 56687405
2-(3-hydroxypyrrolidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 62916630
2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 63365256
2-[(2-hydroxy-2-methylbutyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 65106159
2-[(2-ethyl-2-hydroxybutyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 65111596
2-(3-ethyl-3-hydroxyazetidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 65930521
N-(2-ethyl-2-hydroxybutyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 79038911
N-(2-hydroxy-2-methylbutyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 79039347
1-(3-Hydroxypyrrolidin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 79261788
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 79377023
N-(2-hydroxy-2-methylpropyl)-N-methyl-2-(2,2,2-trifluoroethylamino)acetamide
CID 79380355

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone (CID 129465553) is 1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone is CNCC(=O)N1CC[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of 1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone?
The InChIKey is OYITUCICGCJXGJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13F3N2O2/c1-12-4-6(14)13-3-2-7(15,5-13)8(9,10)11/h12,15H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone?
1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone has a molecular weight of 226.20 g/mol, XLogP of -0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 129465553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).