ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclopropyltriazole-4-carboxylate

C14H22N4O3 — CID 103106805

IUPACethyl 1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclopropyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(=O)NC(C)(C)C)c1C1CC1
InChIInChI=1S/C14H22N4O3/c1-5-21-13(20)11-12(9-6-7-9)18(17-16-11)8-10(19)15-14(2,3)4/h9H,5-8H2,1-4H3,(H,15,19)
InChIKeyBDMGABULSCGKSE-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.25
Rot. Bonds5

About ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclopropyltriazole-4-carboxylate

ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclopropyltriazole-4-carboxylate (PubChem CID 103106805) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclopropyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclopropyltriazole-4-carboxylate
PubChem CID103106805
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Nameethyl 1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclopropyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(=O)NC(C)(C)C)c1C1CC1
InChIInChI=1S/C14H22N4O3/c1-5-21-13(20)11-12(9-6-7-9)18(17-16-11)8-10(19)15-14(2,3)4/h9H,5-8H2,1-4H3,(H,15,19)
InChIKeyBDMGABULSCGKSE-UHFFFAOYSA-N
XLogP1.25
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclopropyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclopropyltriazole-4-carboxylate (CID 103106805) is ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclopropyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclopropyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclopropyltriazole-4-carboxylate is CCOC(=O)c1nnn(CC(=O)NC(C)(C)C)c1C1CC1.
What is the InChIKey of ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclopropyltriazole-4-carboxylate?
The InChIKey is BDMGABULSCGKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-5-21-13(20)11-12(9-6-7-9)18(17-16-11)8-10(19)15-14(2,3)4/h9H,5-8H2,1-4H3,(H,15,19).
What are the key properties of ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclopropyltriazole-4-carboxylate?
ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclopropyltriazole-4-carboxylate has a molecular weight of 294.36 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclopropyltriazole-4-carboxylate is sourced from PubChem (CID 103106805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).