3-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

C15H24N2O3S — CID 114460633

IUPAC3-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C15H24N2O3S/c1-10-17(12(9-21-10)13(18)19)14(20)16-7-5-11(6-8-16)15(2,3)4/h5,10,12H,6-9H2,1-4H3,(H,18,19)
InChIKeyUHTRASYMJMVRJK-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.63
Rot. Bonds1

About 3-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 114460633) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID114460633
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name3-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C15H24N2O3S/c1-10-17(12(9-21-10)13(18)19)14(20)16-7-5-11(6-8-16)15(2,3)4/h5,10,12H,6-9H2,1-4H3,(H,18,19)
InChIKeyUHTRASYMJMVRJK-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 114460633) is 3-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)N1CC=C(C(C)(C)C)CC1.
What is the InChIKey of 3-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is UHTRASYMJMVRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-10-17(12(9-21-10)13(18)19)14(20)16-7-5-11(6-8-16)15(2,3)4/h5,10,12H,6-9H2,1-4H3,(H,18,19).
What are the key properties of 3-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 312.44 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 114460633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).