2-methoxyethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylate

C12H18N4O4 — CID 103111797

IUPAC2-methoxyethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylate
SMILESCOCCOC(=O)c1nnn(CC(=O)N2CCC2)c1C
InChIInChI=1S/C12H18N4O4/c1-9-11(12(18)20-7-6-19-2)13-14-16(9)8-10(17)15-4-3-5-15/h3-8H2,1-2H3
InChIKeyJAPKOCZKSGUZGH-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.38
Rot. Bonds6

About 2-methoxyethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylate

2-methoxyethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylate (PubChem CID 103111797) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-methoxyethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylate
PubChem CID103111797
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name2-methoxyethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylate
SMILESCOCCOC(=O)c1nnn(CC(=O)N2CCC2)c1C
InChIInChI=1S/C12H18N4O4/c1-9-11(12(18)20-7-6-19-2)13-14-16(9)8-10(17)15-4-3-5-15/h3-8H2,1-2H3
InChIKeyJAPKOCZKSGUZGH-UHFFFAOYSA-N
XLogP-0.38
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646081
1-[2-(azepan-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62056116
2-methoxyethyl 5-methyl-1-(3-pyrrolidin-1-ylpropyl)triazole-4-carboxylate
CID 103112156
2-(4-acetyl-5-methyltriazol-1-yl)-1-piperidin-1-ylethanone
CID 82202534
2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate
CID 103412140
2-methoxyethyl 5-methyl-1-(4,4,4-trifluorobutyl)triazole-4-carboxylate
CID 103112079
2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103111827
methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-ethyltriazole-4-carboxylate
CID 103105641
2-methoxyethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate
CID 103112082
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
CID 82222614
ethyl 5-amino-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylate
CID 82202749
2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
CID 103112175

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of 2-methoxyethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylate (CID 103111797) is 2-methoxyethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for 2-methoxyethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for 2-methoxyethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylate is COCCOC(=O)c1nnn(CC(=O)N2CCC2)c1C.
What is the InChIKey of 2-methoxyethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylate?
The InChIKey is JAPKOCZKSGUZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-9-11(12(18)20-7-6-19-2)13-14-16(9)8-10(17)15-4-3-5-15/h3-8H2,1-2H3.
What are the key properties of 2-methoxyethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylate?
2-methoxyethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylate has a molecular weight of 282.30 g/mol, XLogP of -0.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103111797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).