ethyl 1-[1-(2-ethoxyethyl)triazol-4-yl]cyclobutane-1-carboxylate

C13H21N3O3 — CID 167791250

IUPACethyl 1-[1-(2-ethoxyethyl)triazol-4-yl]cyclobutane-1-carboxylate
SMILESCCOCCn1cc(C2(C(=O)OCC)CCC2)nn1
InChIInChI=1S/C13H21N3O3/c1-3-18-9-8-16-10-11(14-15-16)13(6-5-7-13)12(17)19-4-2/h10H,3-9H2,1-2H3
InChIKeyOWUJXQUJEZSVRC-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.30
Rot. Bonds7

About ethyl 1-[1-(2-ethoxyethyl)triazol-4-yl]cyclobutane-1-carboxylate

ethyl 1-[1-(2-ethoxyethyl)triazol-4-yl]cyclobutane-1-carboxylate (PubChem CID 167791250) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is ethyl 1-[1-(2-ethoxyethyl)triazol-4-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2-ethoxyethyl)triazol-4-yl]cyclobutane-1-carboxylate
PubChem CID167791250
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nameethyl 1-[1-(2-ethoxyethyl)triazol-4-yl]cyclobutane-1-carboxylate
SMILESCCOCCn1cc(C2(C(=O)OCC)CCC2)nn1
InChIInChI=1S/C13H21N3O3/c1-3-18-9-8-16-10-11(14-15-16)13(6-5-7-13)12(17)19-4-2/h10H,3-9H2,1-2H3
InChIKeyOWUJXQUJEZSVRC-UHFFFAOYSA-N
XLogP1.30
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(2-ethoxyethyl)triazol-4-yl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[1-(2-ethoxyethyl)triazol-4-yl]cyclobutane-1-carboxylate (CID 167791250) is ethyl 1-[1-(2-ethoxyethyl)triazol-4-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2-ethoxyethyl)triazol-4-yl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[1-(2-ethoxyethyl)triazol-4-yl]cyclobutane-1-carboxylate is CCOCCn1cc(C2(C(=O)OCC)CCC2)nn1.
What is the InChIKey of ethyl 1-[1-(2-ethoxyethyl)triazol-4-yl]cyclobutane-1-carboxylate?
The InChIKey is OWUJXQUJEZSVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-18-9-8-16-10-11(14-15-16)13(6-5-7-13)12(17)19-4-2/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 1-[1-(2-ethoxyethyl)triazol-4-yl]cyclobutane-1-carboxylate?
ethyl 1-[1-(2-ethoxyethyl)triazol-4-yl]cyclobutane-1-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 1.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(2-ethoxyethyl)triazol-4-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 167791250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).