(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolidine

C14H18F3NO4S — CID 66974872

IUPAC(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolidine
SMILESCS(=O)(=O)C[C@@H](Oc1ccc(OC(F)(F)F)cc1)[C@H]1CCNC1
InChIInChI=1S/C14H18F3NO4S/c1-23(19,20)9-13(10-6-7-18-8-10)21-11-2-4-12(5-3-11)22-14(15,16)17/h2-5,10,13,18H,6-9H2,1H3/t10-,13+/m0/s1
InChIKeyRIHPAUMANUORNV-GXFFZTMASA-N
MW353.36 g/mol
LogP1.99
Rot. Bonds6

About (3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolidine

(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolidine (PubChem CID 66974872) has the molecular formula C14H18F3NO4S and a molecular weight of 353.36 g/mol. Its IUPAC name is (3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolidine
PubChem CID66974872
Molecular FormulaC14H18F3NO4S
Molecular Weight353.36 g/mol
Exact Mass353.09
IUPAC Name(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolidine
SMILESCS(=O)(=O)C[C@@H](Oc1ccc(OC(F)(F)F)cc1)[C@H]1CCNC1
InChIInChI=1S/C14H18F3NO4S/c1-23(19,20)9-13(10-6-7-18-8-10)21-11-2-4-12(5-3-11)22-14(15,16)17/h2-5,10,13,18H,6-9H2,1H3/t10-,13+/m0/s1
InChIKeyRIHPAUMANUORNV-GXFFZTMASA-N
XLogP1.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate
CID 66974891
5-[(1S)-2-methylsulfonyl-1-[(3S)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)pyridine
CID 66975215
3-[(1R)-2-methylsulfonyl-1-(4-nitrophenoxy)ethyl]pyrrolidine
CID 66974899
3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine
CID 56960764
(2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide
CID 67777056
2-chloro-5-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]benzonitrile
CID 66974789
3-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)benzonitrile
CID 71744689
N-[2-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfonylethyl]acetamide
CID 66974857
(3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide
CID 140583207
(2S)-N-benzyl-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide
CID 67775295
N-[(2R)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 67774785
N-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 67777309

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolidine?
The IUPAC name of (3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolidine (CID 66974872) is (3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolidine is CS(=O)(=O)C[C@@H](Oc1ccc(OC(F)(F)F)cc1)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolidine?
The InChIKey is RIHPAUMANUORNV-GXFFZTMASA-N. The full InChI is InChI=1S/C14H18F3NO4S/c1-23(19,20)9-13(10-6-7-18-8-10)21-11-2-4-12(5-3-11)22-14(15,16)17/h2-5,10,13,18H,6-9H2,1H3/t10-,13+/m0/s1.
What are the key properties of (3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolidine?
(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolidine has a molecular weight of 353.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 66974872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).