O-[3-[3-(trifluoromethyl)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate

C22H28F3NO3S — CID 57060456

IUPACO-[3-[3-(trifluoromethyl)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=S)OCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H28F3NO3S/c1-4-21(2,3)18(27)19(28)26-12-6-11-17(26)20(30)29-13-7-9-15-8-5-10-16(14-15)22(23,24)25/h5,8,10,14,17H,4,6-7,9,11-13H2,1-3H3/t17-/m0/s1
InChIKeyCAUHTCJSSJFLFT-KRWDZBQOSA-N
MW443.53 g/mol
LogP4.98
Rot. Bonds8

About O-[3-[3-(trifluoromethyl)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate

O-[3-[3-(trifluoromethyl)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate (PubChem CID 57060456) has the molecular formula C22H28F3NO3S and a molecular weight of 443.53 g/mol. Its IUPAC name is O-[3-[3-(trifluoromethyl)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate.

Molecular Properties

Compound NameO-[3-[3-(trifluoromethyl)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
PubChem CID57060456
Molecular FormulaC22H28F3NO3S
Molecular Weight443.53 g/mol
Exact Mass443.17
IUPAC NameO-[3-[3-(trifluoromethyl)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=S)OCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H28F3NO3S/c1-4-21(2,3)18(27)19(28)26-12-6-11-17(26)20(30)29-13-7-9-15-8-5-10-16(14-15)22(23,24)25/h5,8,10,14,17H,4,6-7,9,11-13H2,1-3H3/t17-/m0/s1
InChIKeyCAUHTCJSSJFLFT-KRWDZBQOSA-N
XLogP4.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-Dimethyl-2-oxo-butyryl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 44365151
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 9906857
1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 23555949
O-[4,4-bis(4-fluorophenyl)butyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 10207273
O-propyl 1-(3,3-dimethyl-2-oxopentanoyl)-3-(3-fluorophenyl)piperidine-2-carbothioate
CID 53680799
O-[3-(2-fluorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
CID 53863173
O-[3-(3-fluorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
CID 53976379
O-butyl 1-(3,3-dimethyl-2-oxopentanoyl)-4,4-bis(4-fluorophenyl)pyrrolidine-2-carbothioate
CID 54170115
O-propyl 1-(3,3-dimethyl-2-oxopentanoyl)-3-(2-fluorophenyl)piperidine-2-carbothioate
CID 54264184
O-propyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)-2-phenyl-3-(trifluoromethyl)pyrrolidine-2-carbothioate
CID 57028491
O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbothioate
CID 57047861
O-[3-[4-(trifluoromethyl)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57051907

Frequently Asked Questions

What is the IUPAC name of O-[3-[3-(trifluoromethyl)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The IUPAC name of O-[3-[3-(trifluoromethyl)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate (CID 57060456) is O-[3-[3-(trifluoromethyl)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate.
What is the SMILES notation for O-[3-[3-(trifluoromethyl)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The canonical SMILES for O-[3-[3-(trifluoromethyl)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate is CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=S)OCCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of O-[3-[3-(trifluoromethyl)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The InChIKey is CAUHTCJSSJFLFT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28F3NO3S/c1-4-21(2,3)18(27)19(28)26-12-6-11-17(26)20(30)29-13-7-9-15-8-5-10-16(14-15)22(23,24)25/h5,8,10,14,17H,4,6-7,9,11-13H2,1-3H3/t17-/m0/s1.
What are the key properties of O-[3-[3-(trifluoromethyl)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
O-[3-[3-(trifluoromethyl)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate has a molecular weight of 443.53 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-[3-(trifluoromethyl)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate is sourced from PubChem (CID 57060456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).