3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid

C13H16N4O3 — CID 115932056

IUPAC3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid
SMILESCC(C)(C)NC(=O)Cn1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C13H16N4O3/c1-13(2,3)14-10(18)7-17-11-8(12(19)20)5-4-6-9(11)15-16-17/h4-6H,7H2,1-3H3,(H,14,18)(H,19,20)
InChIKeyRTFMUESBEKVWHO-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.04
Rot. Bonds3

About 3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid

3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid (PubChem CID 115932056) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid
PubChem CID115932056
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid
SMILESCC(C)(C)NC(=O)Cn1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C13H16N4O3/c1-13(2,3)14-10(18)7-17-11-8(12(19)20)5-4-6-9(11)15-16-17/h4-6H,7H2,1-3H3,(H,14,18)(H,19,20)
InChIKeyRTFMUESBEKVWHO-UHFFFAOYSA-N
XLogP1.04
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid (CID 115932056) is 3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid is CC(C)(C)NC(=O)Cn1nnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid?
The InChIKey is RTFMUESBEKVWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-13(2,3)14-10(18)7-17-11-8(12(19)20)5-4-6-9(11)15-16-17/h4-6H,7H2,1-3H3,(H,14,18)(H,19,20).
What are the key properties of 3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid?
3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid has a molecular weight of 276.30 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115932056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).