tert-butyl 4-cyano-1,3-thiazolidine-3-carboxylate

C9H14N2O2S — CID 4712665

IUPACtert-butyl 4-cyano-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CSCC1C#N
InChIInChI=1S/C9H14N2O2S/c1-9(2,3)13-8(12)11-6-14-5-7(11)4-10/h7H,5-6H2,1-3H3
InChIKeyHTZOKOCBWIYDLT-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.82
Rot. Bonds

About tert-butyl 4-cyano-1,3-thiazolidine-3-carboxylate

tert-butyl 4-cyano-1,3-thiazolidine-3-carboxylate (PubChem CID 4712665) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is tert-butyl 4-cyano-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyano-1,3-thiazolidine-3-carboxylate
PubChem CID4712665
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Nametert-butyl 4-cyano-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CSCC1C#N
InChIInChI=1S/C9H14N2O2S/c1-9(2,3)13-8(12)11-6-14-5-7(11)4-10/h7H,5-6H2,1-3H3
InChIKeyHTZOKOCBWIYDLT-UHFFFAOYSA-N
XLogP1.82
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyano-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-cyano-1,3-thiazolidine-3-carboxylate (CID 4712665) is tert-butyl 4-cyano-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-cyano-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-cyano-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CSCC1C#N.
What is the InChIKey of tert-butyl 4-cyano-1,3-thiazolidine-3-carboxylate?
The InChIKey is HTZOKOCBWIYDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-9(2,3)13-8(12)11-6-14-5-7(11)4-10/h7H,5-6H2,1-3H3.
What are the key properties of tert-butyl 4-cyano-1,3-thiazolidine-3-carboxylate?
tert-butyl 4-cyano-1,3-thiazolidine-3-carboxylate has a molecular weight of 214.29 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 4712665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).