3,3-dimethyl-1-[(2R)-2-methyl-1,3-thiazolidin-3-yl]pentane-1,2-dione;3-(3-hydroperoxypropyl)pyridine

C19H30N2O4S — CID 142008714

IUPAC3,3-dimethyl-1-[(2R)-2-methyl-1,3-thiazolidin-3-yl]pentane-1,2-dione;3-(3-hydroperoxypropyl)pyridine
SMILESCCC(C)(C)C(=O)C(=O)N1CCS[C@@H]1C.OOCCCc1cccnc1
InChIInChI=1S/C11H19NO2S.C8H11NO2/c1-5-11(3,4)9(13)10(14)12-6-7-15-8(12)2;10-11-6-2-4-8-3-1-5-9-7-8/h8H,5-7H2,1-4H3;1,3,5,7,10H,2,4,6H2/t8-;/m1./s1
InChIKeyBQGZLBOPKUHVLS-DDWIOCJRSA-N
MW382.53 g/mol
LogP3.42
Rot. Bonds7

About 3,3-dimethyl-1-[(2R)-2-methyl-1,3-thiazolidin-3-yl]pentane-1,2-dione;3-(3-hydroperoxypropyl)pyridine

3,3-dimethyl-1-[(2R)-2-methyl-1,3-thiazolidin-3-yl]pentane-1,2-dione;3-(3-hydroperoxypropyl)pyridine (PubChem CID 142008714) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2R)-2-methyl-1,3-thiazolidin-3-yl]pentane-1,2-dione;3-(3-hydroperoxypropyl)pyridine.

Molecular Properties

Compound Name3,3-dimethyl-1-[(2R)-2-methyl-1,3-thiazolidin-3-yl]pentane-1,2-dione;3-(3-hydroperoxypropyl)pyridine
PubChem CID142008714
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Name3,3-dimethyl-1-[(2R)-2-methyl-1,3-thiazolidin-3-yl]pentane-1,2-dione;3-(3-hydroperoxypropyl)pyridine
SMILESCCC(C)(C)C(=O)C(=O)N1CCS[C@@H]1C.OOCCCc1cccnc1
InChIInChI=1S/C11H19NO2S.C8H11NO2/c1-5-11(3,4)9(13)10(14)12-6-7-15-8(12)2;10-11-6-2-4-8-3-1-5-9-7-8/h8H,5-7H2,1-4H3;1,3,5,7,10H,2,4,6H2/t8-;/m1./s1
InChIKeyBQGZLBOPKUHVLS-DDWIOCJRSA-N
XLogP3.42
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 67445521
ethane;3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 142038699
3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
CID 11596623
3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate
CID 163689088
3-pyridin-3-ylpropyl 3-oxaldehydoyl-1,3-thiazolidine-2-carboxylate
CID 89383430
6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate
CID 158449179
1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide
CID 59107691
3-(4,4-dimethylhexyl)pyridine
CID 54117003
3,3-dimethyl-1-[2-[4-(2-pyridin-3-yloxyethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione
CID 23532266
3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868
3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-thiophen-2-ylacetyl)azetidine-2-carboxylate
CID 70034862
3-pyridin-3-ylpropyl 2-sulfanylbutanoate
CID 88778268

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(2R)-2-methyl-1,3-thiazolidin-3-yl]pentane-1,2-dione;3-(3-hydroperoxypropyl)pyridine?
The IUPAC name of 3,3-dimethyl-1-[(2R)-2-methyl-1,3-thiazolidin-3-yl]pentane-1,2-dione;3-(3-hydroperoxypropyl)pyridine (CID 142008714) is 3,3-dimethyl-1-[(2R)-2-methyl-1,3-thiazolidin-3-yl]pentane-1,2-dione;3-(3-hydroperoxypropyl)pyridine.
What is the SMILES notation for 3,3-dimethyl-1-[(2R)-2-methyl-1,3-thiazolidin-3-yl]pentane-1,2-dione;3-(3-hydroperoxypropyl)pyridine?
The canonical SMILES for 3,3-dimethyl-1-[(2R)-2-methyl-1,3-thiazolidin-3-yl]pentane-1,2-dione;3-(3-hydroperoxypropyl)pyridine is CCC(C)(C)C(=O)C(=O)N1CCS[C@@H]1C.OOCCCc1cccnc1.
What is the InChIKey of 3,3-dimethyl-1-[(2R)-2-methyl-1,3-thiazolidin-3-yl]pentane-1,2-dione;3-(3-hydroperoxypropyl)pyridine?
The InChIKey is BQGZLBOPKUHVLS-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H19NO2S.C8H11NO2/c1-5-11(3,4)9(13)10(14)12-6-7-15-8(12)2;10-11-6-2-4-8-3-1-5-9-7-8/h8H,5-7H2,1-4H3;1,3,5,7,10H,2,4,6H2/t8-;/m1./s1.
What are the key properties of 3,3-dimethyl-1-[(2R)-2-methyl-1,3-thiazolidin-3-yl]pentane-1,2-dione;3-(3-hydroperoxypropyl)pyridine?
3,3-dimethyl-1-[(2R)-2-methyl-1,3-thiazolidin-3-yl]pentane-1,2-dione;3-(3-hydroperoxypropyl)pyridine has a molecular weight of 382.53 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(2R)-2-methyl-1,3-thiazolidin-3-yl]pentane-1,2-dione;3-(3-hydroperoxypropyl)pyridine is sourced from PubChem (CID 142008714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).