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

C21H28FNO3S — CID 57085218

IUPACO-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(3-fluorophenyl)pyrrolidine-2-carbothioate
SMILESCCCOC(=S)[C@@H]1C(c2cccc(F)c2)CCN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C21H28FNO3S/c1-5-12-26-20(27)17-16(14-8-7-9-15(22)13-14)10-11-23(17)19(25)18(24)21(3,4)6-2/h7-9,13,16-17H,5-6,10-12H2,1-4H3/t16?,17-/m0/s1
InChIKeyNIOPDCCCCGLGBZ-DJNXLDHESA-N
MW393.52 g/mol
LogP4.27
Rot. Bonds7

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

O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(3-fluorophenyl)pyrrolidine-2-carbothioate (PubChem CID 57085218) 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-(3-fluorophenyl)pyrrolidine-2-carbothioate.

Molecular Properties

Compound NameO-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(3-fluorophenyl)pyrrolidine-2-carbothioate
PubChem CID57085218
Molecular FormulaC21H28FNO3S
Molecular Weight393.52 g/mol
Exact Mass393.18
IUPAC NameO-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(3-fluorophenyl)pyrrolidine-2-carbothioate
SMILESCCCOC(=S)[C@@H]1C(c2cccc(F)c2)CCN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C21H28FNO3S/c1-5-12-26-20(27)17-16(14-8-7-9-15(22)13-14)10-11-23(17)19(25)18(24)21(3,4)6-2/h7-9,13,16-17H,5-6,10-12H2,1-4H3/t16?,17-/m0/s1
InChIKeyNIOPDCCCCGLGBZ-DJNXLDHESA-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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Frequently Asked Questions

What is the IUPAC name of O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(3-fluorophenyl)pyrrolidine-2-carbothioate?
The IUPAC name of O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(3-fluorophenyl)pyrrolidine-2-carbothioate (CID 57085218) is O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(3-fluorophenyl)pyrrolidine-2-carbothioate.
What is the SMILES notation for O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(3-fluorophenyl)pyrrolidine-2-carbothioate?
The canonical SMILES for O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(3-fluorophenyl)pyrrolidine-2-carbothioate is CCCOC(=S)[C@@H]1C(c2cccc(F)c2)CCN1C(=O)C(=O)C(C)(C)CC.
What is the InChIKey of O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(3-fluorophenyl)pyrrolidine-2-carbothioate?
The InChIKey is NIOPDCCCCGLGBZ-DJNXLDHESA-N. The full InChI is InChI=1S/C21H28FNO3S/c1-5-12-26-20(27)17-16(14-8-7-9-15(22)13-14)10-11-23(17)19(25)18(24)21(3,4)6-2/h7-9,13,16-17H,5-6,10-12H2,1-4H3/t16?,17-/m0/s1.
What are the key properties of O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(3-fluorophenyl)pyrrolidine-2-carbothioate?
O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(3-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-(3-fluorophenyl)pyrrolidine-2-carbothioate is sourced from PubChem (CID 57085218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).