tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]propanoate

C11H19N3O3 — CID 154663282

IUPACtert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]propanoate
SMILESCC(OCCc1cn[nH]n1)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19N3O3/c1-8(10(15)17-11(2,3)4)16-6-5-9-7-12-14-13-9/h7-8H,5-6H2,1-4H3,(H,12,13,14)
InChIKeyDHCPVTCBBIUXEW-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.09
Rot. Bonds5

About tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]propanoate

tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]propanoate (PubChem CID 154663282) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]propanoate
PubChem CID154663282
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Nametert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]propanoate
SMILESCC(OCCc1cn[nH]n1)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19N3O3/c1-8(10(15)17-11(2,3)4)16-6-5-9-7-12-14-13-9/h7-8H,5-6H2,1-4H3,(H,12,13,14)
InChIKeyDHCPVTCBBIUXEW-UHFFFAOYSA-N
XLogP1.09
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]propanoate?
The IUPAC name of tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]propanoate (CID 154663282) is tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]propanoate.
What is the SMILES notation for tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]propanoate?
The canonical SMILES for tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]propanoate is CC(OCCc1cn[nH]n1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]propanoate?
The InChIKey is DHCPVTCBBIUXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-8(10(15)17-11(2,3)4)16-6-5-9-7-12-14-13-9/h7-8H,5-6H2,1-4H3,(H,12,13,14).
What are the key properties of tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]propanoate?
tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]propanoate has a molecular weight of 241.29 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]propanoate is sourced from PubChem (CID 154663282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).