1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol

C9H16F3NO3S — CID 112737857

IUPAC1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCC(C)(C)S(=O)(=O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C9H16F3NO3S/c1-7(2,3)17(15,16)13-5-4-8(14,6-13)9(10,11)12/h14H,4-6H2,1-3H3
InChIKeyPGBHSPCGZUUMNW-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.11
Rot. Bonds1

About 1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol

1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 112737857) has the molecular formula C9H16F3NO3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID112737857
Molecular FormulaC9H16F3NO3S
Molecular Weight275.29 g/mol
Exact Mass275.08
IUPAC Name1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCC(C)(C)S(=O)(=O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C9H16F3NO3S/c1-7(2,3)17(15,16)13-5-4-8(14,6-13)9(10,11)12/h14H,4-6H2,1-3H3
InChIKeyPGBHSPCGZUUMNW-UHFFFAOYSA-N
XLogP1.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-cyclobutylsulfonyl-3-methylpyrrolidin-3-ol
CID 164634547
1-Methylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 86769483
(3R)-1-methylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 97217918
(3S)-1-methylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 97217919
3-Methyl-1-(trifluoromethylsulfonyl)pyrrolidin-3-ol
CID 103357540
1-(Difluoromethylsulfonyl)-3-methylpyrrolidin-3-ol
CID 103871370
1-(1-Aminobutan-2-ylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol
CID 112737677
1-(1-Aminopropan-2-ylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol
CID 112737678
1-(2-Ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol
CID 113318699
1-Cyclopentylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 113318700
3-Methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-3-ol
CID 113356087
4,4,4-trifluoro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-N-methylbutane-1-sulfonamide
CID 114759965

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of 1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol (CID 112737857) is 1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol is CC(C)(C)S(=O)(=O)N1CCC(O)(C(F)(F)F)C1.
What is the InChIKey of 1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is PGBHSPCGZUUMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3S/c1-7(2,3)17(15,16)13-5-4-8(14,6-13)9(10,11)12/h14H,4-6H2,1-3H3.
What are the key properties of 1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol?
1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 275.29 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 112737857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).