tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

C13H21N3O3S — CID 67549813

IUPACtert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(CO)s2)CC1
InChIInChI=1S/C13H21N3O3S/c1-13(2,3)19-12(18)16-6-4-15(5-7-16)11-14-8-10(9-17)20-11/h8,17H,4-7,9H2,1-3H3
InChIKeyMDXLLRBMODVVHW-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.69
Rot. Bonds2

About tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 67549813) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
PubChem CID67549813
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Nametert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(CO)s2)CC1
InChIInChI=1S/C13H21N3O3S/c1-13(2,3)19-12(18)16-6-4-15(5-7-16)11-14-8-10(9-17)20-11/h8,17H,4-7,9H2,1-3H3
InChIKeyMDXLLRBMODVVHW-UHFFFAOYSA-N
XLogP1.69
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 67549813) is tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(CO)s2)CC1.
What is the InChIKey of tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is MDXLLRBMODVVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-13(2,3)19-12(18)16-6-4-15(5-7-16)11-14-8-10(9-17)20-11/h8,17H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 299.40 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67549813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).