O-propyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)-2-phenyl-3-(trifluoromethyl)pyrrolidine-2-carbothioate

C22H28F3NO3S — CID 57028491

IUPACO-propyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)-2-phenyl-3-(trifluoromethyl)pyrrolidine-2-carbothioate
SMILESCCCOC(=S)[C@]1(c2ccccc2)C(C(F)(F)F)CCN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C22H28F3NO3S/c1-5-14-29-19(30)21(15-10-8-7-9-11-15)16(22(23,24)25)12-13-26(21)18(28)17(27)20(3,4)6-2/h7-11,16H,5-6,12-14H2,1-4H3/t16?,21-/m0/s1
InChIKeyGDRCFQXGSXZWPZ-MRNPHLECSA-N
MW443.53 g/mol
LogP5.05
Rot. Bonds7

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

O-propyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)-2-phenyl-3-(trifluoromethyl)pyrrolidine-2-carbothioate (PubChem CID 57028491) has the molecular formula C22H28F3NO3S and a molecular weight of 443.53 g/mol. Its IUPAC name is O-propyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)-2-phenyl-3-(trifluoromethyl)pyrrolidine-2-carbothioate.

Molecular Properties

Compound NameO-propyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)-2-phenyl-3-(trifluoromethyl)pyrrolidine-2-carbothioate
PubChem CID57028491
Molecular FormulaC22H28F3NO3S
Molecular Weight443.53 g/mol
Exact Mass443.17
IUPAC NameO-propyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)-2-phenyl-3-(trifluoromethyl)pyrrolidine-2-carbothioate
SMILESCCCOC(=S)[C@]1(c2ccccc2)C(C(F)(F)F)CCN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C22H28F3NO3S/c1-5-14-29-19(30)21(15-10-8-7-9-11-15)16(22(23,24)25)12-13-26(21)18(28)17(27)20(3,4)6-2/h7-11,16H,5-6,12-14H2,1-4H3/t16?,21-/m0/s1
InChIKeyGDRCFQXGSXZWPZ-MRNPHLECSA-N
XLogP5.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-3-[(2R)-3,3-dimethyl-2-(trifluoromethyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101535129
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-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 (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
O-[3-[3-(trifluoromethyl)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57060456
O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(3-fluorophenyl)pyrrolidine-2-carbothioate
CID 57085218
O-[3-(2-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57088002
O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carbothioate
CID 57090668
O-propyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)-2-phenyl-4-(trifluoromethyl)pyrrolidine-2-carbothioate
CID 57168604

Frequently Asked Questions

What is the IUPAC name of O-propyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)-2-phenyl-3-(trifluoromethyl)pyrrolidine-2-carbothioate?
The IUPAC name of O-propyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)-2-phenyl-3-(trifluoromethyl)pyrrolidine-2-carbothioate (CID 57028491) is O-propyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)-2-phenyl-3-(trifluoromethyl)pyrrolidine-2-carbothioate.
What is the SMILES notation for O-propyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)-2-phenyl-3-(trifluoromethyl)pyrrolidine-2-carbothioate?
The canonical SMILES for O-propyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)-2-phenyl-3-(trifluoromethyl)pyrrolidine-2-carbothioate is CCCOC(=S)[C@]1(c2ccccc2)C(C(F)(F)F)CCN1C(=O)C(=O)C(C)(C)CC.
What is the InChIKey of O-propyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)-2-phenyl-3-(trifluoromethyl)pyrrolidine-2-carbothioate?
The InChIKey is GDRCFQXGSXZWPZ-MRNPHLECSA-N. The full InChI is InChI=1S/C22H28F3NO3S/c1-5-14-29-19(30)21(15-10-8-7-9-11-15)16(22(23,24)25)12-13-26(21)18(28)17(27)20(3,4)6-2/h7-11,16H,5-6,12-14H2,1-4H3/t16?,21-/m0/s1.
What are the key properties of O-propyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)-2-phenyl-3-(trifluoromethyl)pyrrolidine-2-carbothioate?
O-propyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)-2-phenyl-3-(trifluoromethyl)pyrrolidine-2-carbothioate has a molecular weight of 443.53 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-propyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)-2-phenyl-3-(trifluoromethyl)pyrrolidine-2-carbothioate is sourced from PubChem (CID 57028491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).