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

C21H28FNO3S — CID 57088002

IUPACO-[3-(2-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=S)OCCCc1ccccc1F
InChIInChI=1S/C21H28FNO3S/c1-4-21(2,3)18(24)19(25)23-13-7-12-17(23)20(27)26-14-8-10-15-9-5-6-11-16(15)22/h5-6,9,11,17H,4,7-8,10,12-14H2,1-3H3/t17-/m0/s1
InChIKeyACJWYBDJCYJITR-KRWDZBQOSA-N
MW393.52 g/mol
LogP4.10
Rot. Bonds8

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

O-[3-(2-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate (PubChem CID 57088002) has the molecular formula C21H28FNO3S and a molecular weight of 393.52 g/mol. Its IUPAC name is O-[3-(2-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate.

Molecular Properties

Compound NameO-[3-(2-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
PubChem CID57088002
Molecular FormulaC21H28FNO3S
Molecular Weight393.52 g/mol
Exact Mass393.18
IUPAC NameO-[3-(2-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=S)OCCCc1ccccc1F
InChIInChI=1S/C21H28FNO3S/c1-4-21(2,3)18(24)19(25)23-13-7-12-17(23)20(27)26-14-8-10-15-9-5-6-11-16(15)22/h5-6,9,11,17H,4,7-8,10,12-14H2,1-3H3/t17-/m0/s1
InChIKeyACJWYBDJCYJITR-KRWDZBQOSA-N
XLogP4.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.10
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
1-(tert-butyl) 2-(3-phenylpropyl) (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 168301552
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

Frequently Asked Questions

What is the IUPAC name of O-[3-(2-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The IUPAC name of O-[3-(2-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate (CID 57088002) is O-[3-(2-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate.
What is the SMILES notation for O-[3-(2-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The canonical SMILES for O-[3-(2-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate is CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=S)OCCCc1ccccc1F.
What is the InChIKey of O-[3-(2-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The InChIKey is ACJWYBDJCYJITR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28FNO3S/c1-4-21(2,3)18(24)19(25)23-13-7-12-17(23)20(27)26-14-8-10-15-9-5-6-11-16(15)22/h5-6,9,11,17H,4,7-8,10,12-14H2,1-3H3/t17-/m0/s1.
What are the key properties of O-[3-(2-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
O-[3-(2-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate has a molecular weight of 393.52 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-(2-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate is sourced from PubChem (CID 57088002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).