tert-butyl 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoate

C19H29N3O3 — CID 140549374

IUPACtert-butyl 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoate
SMILESCCN1C=C(c2cccc(CCOCCC(=O)OC(C)(C)C)c2)NN1
InChIInChI=1S/C19H29N3O3/c1-5-22-14-17(20-21-22)16-8-6-7-15(13-16)9-11-24-12-10-18(23)25-19(2,3)4/h6-8,13-14,20-21H,5,9-12H2,1-4H3
InChIKeyUFUYXQVBKYFGMP-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.62
Rot. Bonds8

About tert-butyl 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoate

tert-butyl 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoate (PubChem CID 140549374) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoate
PubChem CID140549374
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nametert-butyl 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoate
SMILESCCN1C=C(c2cccc(CCOCCC(=O)OC(C)(C)C)c2)NN1
InChIInChI=1S/C19H29N3O3/c1-5-22-14-17(20-21-22)16-8-6-7-15(13-16)9-11-24-12-10-18(23)25-19(2,3)4/h6-8,13-14,20-21H,5,9-12H2,1-4H3
InChIKeyUFUYXQVBKYFGMP-UHFFFAOYSA-N
XLogP2.62
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoic acid
CID 59290452
3-[3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoic acid
CID 67511805
tert-butyl 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]propanoate;methyl N-(2-phenylphenyl)carbamate
CID 145294079
tert-butyl 3-[2-[3-[[(3aS,6aR)-5-[(2-phenylphenoxy)carbonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]ethoxy]propanoate
CID 175161805
tert-butyl 3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 18374585
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162642491
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170917699
tert-butyl 3-[2-(2-cyanophenyl)ethoxy]propanoate
CID 175204212
tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate
CID 69213221
tert-butyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]propanoate
CID 134839808
tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278
tert-butyl 3-[2-[2-[benzyl-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate
CID 171748821

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoate (CID 140549374) is tert-butyl 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoate is CCN1C=C(c2cccc(CCOCCC(=O)OC(C)(C)C)c2)NN1.
What is the InChIKey of tert-butyl 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoate?
The InChIKey is UFUYXQVBKYFGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-5-22-14-17(20-21-22)16-8-6-7-15(13-16)9-11-24-12-10-18(23)25-19(2,3)4/h6-8,13-14,20-21H,5,9-12H2,1-4H3.
What are the key properties of tert-butyl 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoate?
tert-butyl 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoate has a molecular weight of 347.46 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[3-(3-ethyl-1,2-dihydrotriazol-5-yl)phenyl]ethoxy]propanoate is sourced from PubChem (CID 140549374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).