tert-butyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate

C10H16N2O2S — CID 63628843

IUPACtert-butyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(CN)sc1C(=O)OC(C)(C)C
InChIInChI=1S/C10H16N2O2S/c1-6-8(15-7(5-11)12-6)9(13)14-10(2,3)4/h5,11H2,1-4H3
InChIKeyWXLFLBQJTONHAS-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.87
Rot. Bonds2

About tert-butyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate

tert-butyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 63628843) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is tert-butyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID63628843
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Nametert-butyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(CN)sc1C(=O)OC(C)(C)C
InChIInChI=1S/C10H16N2O2S/c1-6-8(15-7(5-11)12-6)9(13)14-10(2,3)4/h5,11H2,1-4H3
InChIKeyWXLFLBQJTONHAS-UHFFFAOYSA-N
XLogP1.87
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of tert-butyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 63628843) is tert-butyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(CN)sc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is WXLFLBQJTONHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-6-8(15-7(5-11)12-6)9(13)14-10(2,3)4/h5,11H2,1-4H3.
What are the key properties of tert-butyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate?
tert-butyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 228.32 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 63628843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).