2-tert-butyl-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylic acid

C9H17NO3S — CID 118192998

IUPAC2-tert-butyl-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylic acid
SMILESCC(C)(C)C1SCC(CO)N1C(=O)O
InChIInChI=1S/C9H17NO3S/c1-9(2,3)7-10(8(12)13)6(4-11)5-14-7/h6-7,11H,4-5H2,1-3H3,(H,12,13)
InChIKeyWNWDAIBPEDVEJS-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.45
Rot. Bonds1

About 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylic acid

2-tert-butyl-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylic acid (PubChem CID 118192998) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylic acid
PubChem CID118192998
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name2-tert-butyl-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylic acid
SMILESCC(C)(C)C1SCC(CO)N1C(=O)O
InChIInChI=1S/C9H17NO3S/c1-9(2,3)7-10(8(12)13)6(4-11)5-14-7/h6-7,11H,4-5H2,1-3H3,(H,12,13)
InChIKeyWNWDAIBPEDVEJS-UHFFFAOYSA-N
XLogP1.45
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylic acid (CID 118192998) is 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylic acid is CC(C)(C)C1SCC(CO)N1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylic acid?
The InChIKey is WNWDAIBPEDVEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-9(2,3)7-10(8(12)13)6(4-11)5-14-7/h6-7,11H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylic acid?
2-tert-butyl-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylic acid has a molecular weight of 219.31 g/mol, XLogP of 1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylic acid is sourced from PubChem (CID 118192998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).