3-(4-tert-butylcyclohexanecarbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

C16H27NO3S — CID 63790556

IUPAC3-(4-tert-butylcyclohexanecarbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H27NO3S/c1-10-17(13(9-21-10)15(19)20)14(18)11-5-7-12(8-6-11)16(2,3)4/h10-13H,5-9H2,1-4H3,(H,19,20)
InChIKeyKLWXCMWZLCKHAN-UHFFFAOYSA-N
MW313.46 g/mol
LogP3.21
Rot. Bonds2

About 3-(4-tert-butylcyclohexanecarbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-(4-tert-butylcyclohexanecarbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63790556) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 3-(4-tert-butylcyclohexanecarbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-tert-butylcyclohexanecarbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63790556
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name3-(4-tert-butylcyclohexanecarbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H27NO3S/c1-10-17(13(9-21-10)15(19)20)14(18)11-5-7-12(8-6-11)16(2,3)4/h10-13H,5-9H2,1-4H3,(H,19,20)
InChIKeyKLWXCMWZLCKHAN-UHFFFAOYSA-N
XLogP3.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylcyclohexanecarbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(4-tert-butylcyclohexanecarbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63790556) is 3-(4-tert-butylcyclohexanecarbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(4-tert-butylcyclohexanecarbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(4-tert-butylcyclohexanecarbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 3-(4-tert-butylcyclohexanecarbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KLWXCMWZLCKHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-10-17(13(9-21-10)15(19)20)14(18)11-5-7-12(8-6-11)16(2,3)4/h10-13H,5-9H2,1-4H3,(H,19,20).
What are the key properties of 3-(4-tert-butylcyclohexanecarbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-(4-tert-butylcyclohexanecarbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 313.46 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylcyclohexanecarbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63790556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).