1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol

C9H16F3NO4S — CID 113318699

IUPAC1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCCOCCS(=O)(=O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C9H16F3NO4S/c1-2-17-5-6-18(15,16)13-4-3-8(14,7-13)9(10,11)12/h14H,2-7H2,1H3
InChIKeyYAZOMZLYPGLMQK-UHFFFAOYSA-N
MW291.29 g/mol
LogP0.35
Rot. Bonds5

About 1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol

1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 113318699) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID113318699
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Name1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCCOCCS(=O)(=O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C9H16F3NO4S/c1-2-17-5-6-18(15,16)13-4-3-8(14,7-13)9(10,11)12/h14H,2-7H2,1H3
InChIKeyYAZOMZLYPGLMQK-UHFFFAOYSA-N
XLogP0.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 112737857
1-Cyclopentylsulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 113318700
3-Methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-3-ol
CID 113356087
2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-N,N-dimethylethanesulfonamide
CID 132372952
1-(3,3-Dimethylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol
CID 136528436
1-(2-Ethoxyethylsulfonyl)pyrrolidin-3-ol
CID 63246618
(3R)-1-(2-ethoxyethylsulfonyl)pyrrolidin-3-ol
CID 66291169
(3S)-1-(2-ethoxyethylsulfonyl)pyrrolidin-3-ol
CID 79031102
(3R)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol
CID 79594051
(3S)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol
CID 79594137
1-(2-Propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol
CID 79594565
1-(3-Methoxypropylsulfonyl)-3-methylpyrrolidin-3-ol
CID 103871371

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of 1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol (CID 113318699) is 1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol is CCOCCS(=O)(=O)N1CCC(O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is YAZOMZLYPGLMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-2-17-5-6-18(15,16)13-4-3-8(14,7-13)9(10,11)12/h14H,2-7H2,1H3.
What are the key properties of 1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 291.29 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 113318699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).