3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate

C21H30N2O4S — CID 11596623

IUPAC3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1[C@H](C(=O)OCCCc2cccnc2)CSC1(C)C
InChIInChI=1S/C21H30N2O4S/c1-6-20(2,3)17(24)18(25)23-16(14-28-21(23,4)5)19(26)27-12-8-10-15-9-7-11-22-13-15/h7,9,11,13,16H,6,8,10,12,14H2,1-5H3/t16-/m0/s1
InChIKeyHGGQETYEAAXLIS-INIZCTEOSA-N
MW406.55 g/mol
LogP3.24
Rot. Bonds8

About 3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate

3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate (PubChem CID 11596623) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
PubChem CID11596623
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1[C@H](C(=O)OCCCc2cccnc2)CSC1(C)C
InChIInChI=1S/C21H30N2O4S/c1-6-20(2,3)17(24)18(25)23-16(14-28-21(23,4)5)19(26)27-12-8-10-15-9-7-11-22-13-15/h7,9,11,13,16H,6,8,10,12,14H2,1-5H3/t16-/m0/s1
InChIKeyHGGQETYEAAXLIS-INIZCTEOSA-N
XLogP3.24
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-phenoxypropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
CID 11697479
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
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
3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate
CID 163689088
3,3-dimethyl-1-[(2R)-2-methyl-1,3-thiazolidin-3-yl]pentane-1,2-dione;3-(3-hydroperoxypropyl)pyridine
CID 142008714
3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-thiophen-2-ylacetyl)azetidine-2-carboxylate
CID 70034862
3-pyridin-3-ylpropyl 3-oxaldehydoyl-1,3-thiazolidine-2-carboxylate
CID 89383430
3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868
1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide
CID 59107691
bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-propyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67694201
3-pyridin-3-ylpropyl 2-sulfanylbutanoate
CID 88778268

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of 3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate (CID 11596623) is 3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for 3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for 3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate is CCC(C)(C)C(=O)C(=O)N1[C@H](C(=O)OCCCc2cccnc2)CSC1(C)C.
What is the InChIKey of 3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is HGGQETYEAAXLIS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-6-20(2,3)17(24)18(25)23-16(14-28-21(23,4)5)19(26)27-12-8-10-15-9-7-11-22-13-15/h7,9,11,13,16H,6,8,10,12,14H2,1-5H3/t16-/m0/s1.
What are the key properties of 3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 406.55 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 11596623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).