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

C9H17NO3S — CID 20624367

IUPACtert-butyl 4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CSCC1CO
InChIInChI=1S/C9H17NO3S/c1-9(2,3)13-8(12)10-6-14-5-7(10)4-11/h7,11H,4-6H2,1-3H3
InChIKeyRNBXFVHAWRBLLH-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.29
Rot. Bonds1

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

tert-butyl 4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate (PubChem CID 20624367) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate
PubChem CID20624367
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Nametert-butyl 4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CSCC1CO
InChIInChI=1S/C9H17NO3S/c1-9(2,3)13-8(12)10-6-14-5-7(10)4-11/h7,11H,4-6H2,1-3H3
InChIKeyRNBXFVHAWRBLLH-UHFFFAOYSA-N
XLogP1.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate (CID 20624367) is tert-butyl 4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CSCC1CO.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate?
The InChIKey is RNBXFVHAWRBLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-9(2,3)13-8(12)10-6-14-5-7(10)4-11/h7,11H,4-6H2,1-3H3.
What are the key properties of tert-butyl 4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate?
tert-butyl 4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate has a molecular weight of 219.31 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 20624367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).