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

C21H28ClNO3S — CID 57135117

IUPACO-[3-(3-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=S)OCCCc1cccc(Cl)c1
InChIInChI=1S/C21H28ClNO3S/c1-4-21(2,3)18(24)19(25)23-12-6-11-17(23)20(27)26-13-7-9-15-8-5-10-16(22)14-15/h5,8,10,14,17H,4,6-7,9,11-13H2,1-3H3/t17-/m0/s1
InChIKeyAWOQTEMSNIMRPA-KRWDZBQOSA-N
MW409.98 g/mol
LogP4.61
Rot. Bonds8

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

O-[3-(3-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate (PubChem CID 57135117) has the molecular formula C21H28ClNO3S and a molecular weight of 409.98 g/mol. Its IUPAC name is O-[3-(3-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate.

Molecular Properties

Compound NameO-[3-(3-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
PubChem CID57135117
Molecular FormulaC21H28ClNO3S
Molecular Weight409.98 g/mol
Exact Mass409.15
IUPAC NameO-[3-(3-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=S)OCCCc1cccc(Cl)c1
InChIInChI=1S/C21H28ClNO3S/c1-4-21(2,3)18(24)19(25)23-12-6-11-17(23)20(27)26-13-7-9-15-8-5-10-16(22)14-15/h5,8,10,14,17H,4,6-7,9,11-13H2,1-3H3/t17-/m0/s1
InChIKeyAWOQTEMSNIMRPA-KRWDZBQOSA-N
XLogP4.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.98
LogP ≤ 54.61
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

O-(4-phenylbutyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57242116
O-(3-naphthalen-1-ylpropyl) 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 10137244
3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 142038688
carbonic acid;3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 67445521
O-(2,2-diphenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
CID 57319503
1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 21027760
S-[3-(4-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 11811664
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide
CID 10937920
O-propyl 3-(2-chlorophenyl)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
CID 54417253
3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione
CID 58648553
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 58648551
3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate
CID 163689088

Frequently Asked Questions

What is the IUPAC name of O-[3-(3-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The IUPAC name of O-[3-(3-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate (CID 57135117) is O-[3-(3-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate.
What is the SMILES notation for O-[3-(3-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The canonical SMILES for O-[3-(3-chlorophenyl)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(Cl)c1.
What is the InChIKey of O-[3-(3-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The InChIKey is AWOQTEMSNIMRPA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28ClNO3S/c1-4-21(2,3)18(24)19(25)23-12-6-11-17(23)20(27)26-13-7-9-15-8-5-10-16(22)14-15/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-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
O-[3-(3-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate has a molecular weight of 409.98 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-(3-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate is sourced from PubChem (CID 57135117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).