[2-(tert-butylamino)-2-oxoethyl] 2-bromobenzoate

C13H16BrNO3 — CID 2408288

IUPAC[2-(tert-butylamino)-2-oxoethyl] 2-bromobenzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1ccccc1Br
InChIInChI=1S/C13H16BrNO3/c1-13(2,3)15-11(16)8-18-12(17)9-6-4-5-7-10(9)14/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyQSLKIBSUAAWUHO-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.52
Rot. Bonds3

About [2-(tert-butylamino)-2-oxoethyl] 2-bromobenzoate

[2-(tert-butylamino)-2-oxoethyl] 2-bromobenzoate (PubChem CID 2408288) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 2-bromobenzoate
PubChem CID2408288
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 2-bromobenzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1ccccc1Br
InChIInChI=1S/C13H16BrNO3/c1-13(2,3)15-11(16)8-18-12(17)9-6-4-5-7-10(9)14/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyQSLKIBSUAAWUHO-UHFFFAOYSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-bromobenzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-bromobenzoate (CID 2408288) is [2-(tert-butylamino)-2-oxoethyl] 2-bromobenzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 2-bromobenzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 2-bromobenzoate is CC(C)(C)NC(=O)COC(=O)c1ccccc1Br.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 2-bromobenzoate?
The InChIKey is QSLKIBSUAAWUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-13(2,3)15-11(16)8-18-12(17)9-6-4-5-7-10(9)14/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 2-bromobenzoate?
[2-(tert-butylamino)-2-oxoethyl] 2-bromobenzoate has a molecular weight of 314.18 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 2-bromobenzoate is sourced from PubChem (CID 2408288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).