7,7-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one;(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine

C21H28F3NO4S — CID 161282257

IUPAC7,7-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one;(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine
SMILESCC1(C)C2CCC1(CSOOO)C(=O)C2.FC(F)(F)c1ccccc1[C@@H]1CCNC1
InChIInChI=1S/C11H12F3N.C10H16O4S/c12-11(13,14)10-4-2-1-3-9(10)8-5-6-15-7-8;1-9(2)7-3-4-10(9,8(11)5-7)6-15-14-13-12/h1-4,8,15H,5-7H2;7,12H,3-6H2,1-2H3/t8-;/m1./s1
InChIKeyVFGAJROWFQMEJP-DDWIOCJRSA-N
MW447.52 g/mol
LogP5.23
Rot. Bonds5

About 7,7-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one;(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine

7,7-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one;(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine (PubChem CID 161282257) has the molecular formula C21H28F3NO4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 7,7-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one;(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name7,7-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one;(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine
PubChem CID161282257
Molecular FormulaC21H28F3NO4S
Molecular Weight447.52 g/mol
Exact Mass447.17
IUPAC Name7,7-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one;(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine
SMILESCC1(C)C2CCC1(CSOOO)C(=O)C2.FC(F)(F)c1ccccc1[C@@H]1CCNC1
InChIInChI=1S/C11H12F3N.C10H16O4S/c12-11(13,14)10-4-2-1-3-9(10)8-5-6-15-7-8;1-9(2)7-3-4-10(9,8(11)5-7)6-15-14-13-12/h1-4,8,15H,5-7H2;7,12H,3-6H2,1-2H3/t8-;/m1./s1
InChIKeyVFGAJROWFQMEJP-DDWIOCJRSA-N
XLogP5.23
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-bromo-3-(trifluoromethyl)phenyl]pyrrolidine
CID 117103970
(3aS,9bR)-2-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one
CID 71518398
7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174371835
8,8-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[3.2.1]octan-3-one
CID 20622030
(1S,4R)-1-[[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 101019294
2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine
CID 115062579
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine
CID 12740712
bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine
CID 12744169
methyl (3R,5R)-5-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 99942672
2,2-dimethyl-3-[2-(trifluoromethyl)phenyl]pyrrolidine
CID 55062903
2,2-diethyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-one
CID 81415107
3-[2-(2-fluoro-2-methylpropyl)phenyl]pyrrolidine
CID 84687079

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one;(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine?
The IUPAC name of 7,7-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one;(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine (CID 161282257) is 7,7-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one;(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine.
What is the SMILES notation for 7,7-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one;(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine?
The canonical SMILES for 7,7-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one;(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine is CC1(C)C2CCC1(CSOOO)C(=O)C2.FC(F)(F)c1ccccc1[C@@H]1CCNC1.
What is the InChIKey of 7,7-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one;(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine?
The InChIKey is VFGAJROWFQMEJP-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H12F3N.C10H16O4S/c12-11(13,14)10-4-2-1-3-9(10)8-5-6-15-7-8;1-9(2)7-3-4-10(9,8(11)5-7)6-15-14-13-12/h1-4,8,15H,5-7H2;7,12H,3-6H2,1-2H3/t8-;/m1./s1.
What are the key properties of 7,7-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one;(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine?
7,7-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one;(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine has a molecular weight of 447.52 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one;(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine is sourced from PubChem (CID 161282257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).