tert-butyl 2-hydroxy-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate

C9H17NO4S — CID 91131187

IUPACtert-butyl 2-hydroxy-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CO)CSC1O
InChIInChI=1S/C9H17NO4S/c1-9(2,3)14-7(12)10-6(4-11)5-15-8(10)13/h6,8,11,13H,4-5H2,1-3H3
InChIKeyMCZYSXUYRVBQTE-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.61
Rot. Bonds1

About tert-butyl 2-hydroxy-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate

tert-butyl 2-hydroxy-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate (PubChem CID 91131187) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate
PubChem CID91131187
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Nametert-butyl 2-hydroxy-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CO)CSC1O
InChIInChI=1S/C9H17NO4S/c1-9(2,3)14-7(12)10-6(4-11)5-15-8(10)13/h6,8,11,13H,4-5H2,1-3H3
InChIKeyMCZYSXUYRVBQTE-UHFFFAOYSA-N
XLogP0.61
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 688405
3-(1,1-Dimethylethyl) 3,4-thiazolidinedicarboxylate
CID 5147014
(4S)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 688406
Tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 20624366
(4R)-3-(Tert-butoxycarbonyl)-4-hydroxymethyl-2,2-dimethyl-1,3-thiazolidine
CID 60068811
tert-butyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
CID 11244096
Tert-butyl 2-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate
CID 20624360
Tert-butyl 4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate
CID 20624367
3-Tert-butoxycarbonyl-5-hydroxymethylthiazolidine
CID 23512132
Tert-butyl 3-hydroxy-4-(methylsulfanyl)pyrrolidine-1-carboxylate
CID 53741510
(R)-t-butyl-4-(hydroxymethyl)thiazolidine-3-carboxylate
CID 54275443
tert-Butyl (4S)-2,2-dimethyl-4-[(methylsulfanyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 58893797

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2-hydroxy-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate (CID 91131187) is tert-butyl 2-hydroxy-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-hydroxy-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2-hydroxy-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(CO)CSC1O.
What is the InChIKey of tert-butyl 2-hydroxy-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate?
The InChIKey is MCZYSXUYRVBQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-9(2,3)14-7(12)10-6(4-11)5-15-8(10)13/h6,8,11,13H,4-5H2,1-3H3.
What are the key properties of tert-butyl 2-hydroxy-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate?
tert-butyl 2-hydroxy-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate has a molecular weight of 235.30 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 91131187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).