3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

C15H24N2O3S — CID 102727462

IUPAC3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H24N2O3S/c1-10-17(13(9-21-10)14(18)19)15(20)16-8-4-6-11-5-2-3-7-12(11)16/h10-13H,2-9H2,1H3,(H,18,19)/t10?,11-,12-,13?/m1/s1
InChIKeySMQOPDUZSUMEQD-QZQSVVMZSA-N
MW312.44 g/mol
LogP2.61
Rot. Bonds1

About 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 102727462) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID102727462
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H24N2O3S/c1-10-17(13(9-21-10)14(18)19)15(20)16-8-4-6-11-5-2-3-7-12(11)16/h10-13H,2-9H2,1H3,(H,18,19)/t10?,11-,12-,13?/m1/s1
InChIKeySMQOPDUZSUMEQD-QZQSVVMZSA-N
XLogP2.61
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid with MolForge

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Related Compounds

3-(2-ethylpyrrolidine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780738
3-(2-methoxycarbonylpiperidine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 115535110
2-methyl-3-(piperidine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 55237845
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 65319939
2-cyclopropyl-3-(2-methylpiperidine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792218
2-cyclopropyl-3-(2,3-dimethylpiperidine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780473
(2R,4R)-1-(2-cyclopentylpyrrolidine-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000492
3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779533
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
2-methyl-3-(1,4-thiazepane-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63781824
3-(3,5-dioxopiperazine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 66061442
3-(2-cyclobutylacetyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 103161930

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 102727462) is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is SMQOPDUZSUMEQD-QZQSVVMZSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-10-17(13(9-21-10)14(18)19)15(20)16-8-4-6-11-5-2-3-7-12(11)16/h10-13H,2-9H2,1H3,(H,18,19)/t10?,11-,12-,13?/m1/s1.
What are the key properties of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 312.44 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 102727462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).