O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(2-fluorophenyl)pyrrolidine-2-carbothioate

C21H28FNO3S — CID 57238571

IUPACO-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(2-fluorophenyl)pyrrolidine-2-carbothioate
SMILESCCCOC(=S)[C@@H]1C(c2ccccc2F)CCN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C21H28FNO3S/c1-5-13-26-20(27)17-15(14-9-7-8-10-16(14)22)11-12-23(17)19(25)18(24)21(3,4)6-2/h7-10,15,17H,5-6,11-13H2,1-4H3/t15?,17-/m0/s1
InChIKeyAHOQXVQNBBDCMV-LWKPJOBUSA-N
MW393.52 g/mol
LogP4.27
Rot. Bonds7

About O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(2-fluorophenyl)pyrrolidine-2-carbothioate

O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(2-fluorophenyl)pyrrolidine-2-carbothioate (PubChem CID 57238571) has the molecular formula C21H28FNO3S and a molecular weight of 393.52 g/mol. Its IUPAC name is O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(2-fluorophenyl)pyrrolidine-2-carbothioate.

Molecular Properties

Compound NameO-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(2-fluorophenyl)pyrrolidine-2-carbothioate
PubChem CID57238571
Molecular FormulaC21H28FNO3S
Molecular Weight393.52 g/mol
Exact Mass393.18
IUPAC NameO-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(2-fluorophenyl)pyrrolidine-2-carbothioate
SMILESCCCOC(=S)[C@@H]1C(c2ccccc2F)CCN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C21H28FNO3S/c1-5-13-26-20(27)17-15(14-9-7-8-10-16(14)22)11-12-23(17)19(25)18(24)21(3,4)6-2/h7-10,15,17H,5-6,11-13H2,1-4H3/t15?,17-/m0/s1
InChIKeyAHOQXVQNBBDCMV-LWKPJOBUSA-N
XLogP4.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.27
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

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
Ethyl 3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylate
CID 19822515
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

Frequently Asked Questions

What is the IUPAC name of O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(2-fluorophenyl)pyrrolidine-2-carbothioate?
The IUPAC name of O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(2-fluorophenyl)pyrrolidine-2-carbothioate (CID 57238571) is O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(2-fluorophenyl)pyrrolidine-2-carbothioate.
What is the SMILES notation for O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(2-fluorophenyl)pyrrolidine-2-carbothioate?
The canonical SMILES for O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(2-fluorophenyl)pyrrolidine-2-carbothioate is CCCOC(=S)[C@@H]1C(c2ccccc2F)CCN1C(=O)C(=O)C(C)(C)CC.
What is the InChIKey of O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(2-fluorophenyl)pyrrolidine-2-carbothioate?
The InChIKey is AHOQXVQNBBDCMV-LWKPJOBUSA-N. The full InChI is InChI=1S/C21H28FNO3S/c1-5-13-26-20(27)17-15(14-9-7-8-10-16(14)22)11-12-23(17)19(25)18(24)21(3,4)6-2/h7-10,15,17H,5-6,11-13H2,1-4H3/t15?,17-/m0/s1.
What are the key properties of O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(2-fluorophenyl)pyrrolidine-2-carbothioate?
O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(2-fluorophenyl)pyrrolidine-2-carbothioate has a molecular weight of 393.52 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(2-fluorophenyl)pyrrolidine-2-carbothioate is sourced from PubChem (CID 57238571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).