tert-butyl 3-(4-acetyloxytriazol-1-yl)-2-aminopropanoate

C11H18N4O4 — CID 174758300

IUPACtert-butyl 3-(4-acetyloxytriazol-1-yl)-2-aminopropanoate
SMILESCC(=O)Oc1cn(CC(N)C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C11H18N4O4/c1-7(16)18-9-6-15(14-13-9)5-8(12)10(17)19-11(2,3)4/h6,8H,5,12H2,1-4H3
InChIKeyHTJIFLGEACOSBN-UHFFFAOYSA-N
MW270.29 g/mol
LogP-0.13
Rot. Bonds4

About tert-butyl 3-(4-acetyloxytriazol-1-yl)-2-aminopropanoate

tert-butyl 3-(4-acetyloxytriazol-1-yl)-2-aminopropanoate (PubChem CID 174758300) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is tert-butyl 3-(4-acetyloxytriazol-1-yl)-2-aminopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-acetyloxytriazol-1-yl)-2-aminopropanoate
PubChem CID174758300
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Nametert-butyl 3-(4-acetyloxytriazol-1-yl)-2-aminopropanoate
SMILESCC(=O)Oc1cn(CC(N)C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C11H18N4O4/c1-7(16)18-9-6-15(14-13-9)5-8(12)10(17)19-11(2,3)4/h6,8H,5,12H2,1-4H3
InChIKeyHTJIFLGEACOSBN-UHFFFAOYSA-N
XLogP-0.13
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-acetyloxytriazol-1-yl)-2-aminopropanoate?
The IUPAC name of tert-butyl 3-(4-acetyloxytriazol-1-yl)-2-aminopropanoate (CID 174758300) is tert-butyl 3-(4-acetyloxytriazol-1-yl)-2-aminopropanoate.
What is the SMILES notation for tert-butyl 3-(4-acetyloxytriazol-1-yl)-2-aminopropanoate?
The canonical SMILES for tert-butyl 3-(4-acetyloxytriazol-1-yl)-2-aminopropanoate is CC(=O)Oc1cn(CC(N)C(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl 3-(4-acetyloxytriazol-1-yl)-2-aminopropanoate?
The InChIKey is HTJIFLGEACOSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-7(16)18-9-6-15(14-13-9)5-8(12)10(17)19-11(2,3)4/h6,8H,5,12H2,1-4H3.
What are the key properties of tert-butyl 3-(4-acetyloxytriazol-1-yl)-2-aminopropanoate?
tert-butyl 3-(4-acetyloxytriazol-1-yl)-2-aminopropanoate has a molecular weight of 270.29 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-acetyloxytriazol-1-yl)-2-aminopropanoate is sourced from PubChem (CID 174758300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).