2-tert-butylsulfonyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone

C11H18F3NO4S — CID 99698290

IUPAC2-tert-butylsulfonyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
SMILESCC(C)(C)S(=O)(=O)CC(=O)N1CC[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO4S/c1-9(2,3)20(18,19)6-8(16)15-5-4-10(17,7-15)11(12,13)14/h17H,4-7H2,1-3H3/t10-/m1/s1
InChIKeyWKXPQAQNBNLDIO-SNVBAGLBSA-N
MW317.33 g/mol
LogP0.73
Rot. Bonds2

About 2-tert-butylsulfonyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone

2-tert-butylsulfonyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone (PubChem CID 99698290) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 2-tert-butylsulfonyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-tert-butylsulfonyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
PubChem CID99698290
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Name2-tert-butylsulfonyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
SMILESCC(C)(C)S(=O)(=O)CC(=O)N1CC[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO4S/c1-9(2,3)20(18,19)6-8(16)15-5-4-10(17,7-15)11(12,13)14/h17H,4-7H2,1-3H3/t10-/m1/s1
InChIKeyWKXPQAQNBNLDIO-SNVBAGLBSA-N
XLogP0.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-tert-butylsulfonyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 119333364
3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid
CID 68965543
1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methoxy-2-methylpropan-1-one
CID 113241011
(1-aminocyclopropyl)-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119800753
4-[[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]-2,2-dimethylbutanoic acid
CID 120874267
2-tert-butylsulfonyl-1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone
CID 136537108
1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 118219117
2-amino-1-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 119326792
(2S)-2-chloro-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
CID 129497688
(2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119800798
3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbohydrazide
CID 130524196
1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2,2-dimethylbutan-1-one
CID 113341327

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfonyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-tert-butylsulfonyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone (CID 99698290) is 2-tert-butylsulfonyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-tert-butylsulfonyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-tert-butylsulfonyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone is CC(C)(C)S(=O)(=O)CC(=O)N1CC[C@](O)(C(F)(F)F)C1.
What is the InChIKey of 2-tert-butylsulfonyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is WKXPQAQNBNLDIO-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H18F3NO4S/c1-9(2,3)20(18,19)6-8(16)15-5-4-10(17,7-15)11(12,13)14/h17H,4-7H2,1-3H3/t10-/m1/s1.
What are the key properties of 2-tert-butylsulfonyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
2-tert-butylsulfonyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 317.33 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 99698290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).