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

C9H14N2O2S — CID 66381496

IUPACtert-butyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1csc(CN)n1
InChIInChI=1S/C9H14N2O2S/c1-9(2,3)13-8(12)6-5-14-7(4-10)11-6/h5H,4,10H2,1-3H3
InChIKeyUBLMADIZVCGVFU-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.56
Rot. Bonds2

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

tert-butyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate (PubChem CID 66381496) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is tert-butyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
PubChem CID66381496
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Nametert-butyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1csc(CN)n1
InChIInChI=1S/C9H14N2O2S/c1-9(2,3)13-8(12)6-5-14-7(4-10)11-6/h5H,4,10H2,1-3H3
InChIKeyUBLMADIZVCGVFU-UHFFFAOYSA-N
XLogP1.56
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.56
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)-1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate (CID 66381496) is tert-butyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate is CC(C)(C)OC(=O)c1csc(CN)n1.
What is the InChIKey of tert-butyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is UBLMADIZVCGVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-9(2,3)13-8(12)6-5-14-7(4-10)11-6/h5H,4,10H2,1-3H3.
What are the key properties of tert-butyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate?
tert-butyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 214.29 g/mol, XLogP of 1.56, 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)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 66381496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).