[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate

C12H14BrNO3 — CID 2416256

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate
SMILESCC(C)NC(=O)COC(=O)c1ccccc1Br
InChIInChI=1S/C12H14BrNO3/c1-8(2)14-11(15)7-17-12(16)9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyXFWSBTILGMZEKE-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.13
Rot. Bonds4

About [2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate

[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate (PubChem CID 2416256) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate
PubChem CID2416256
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate
SMILESCC(C)NC(=O)COC(=O)c1ccccc1Br
InChIInChI=1S/C12H14BrNO3/c1-8(2)14-11(15)7-17-12(16)9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyXFWSBTILGMZEKE-UHFFFAOYSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775245
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-5-fluorobenzoate
CID 8987106
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837373
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-bromobenzoate
CID 7775435
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775249
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775473
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(phenoxymethyl)benzoate
CID 7949334
[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8526328
[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8526327
[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate
CID 2428089
[2-oxo-2-(prop-2-enylamino)ethyl] 2-bromobenzoate
CID 2623905
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 2-methylsulfanylbenzoate
CID 8841267

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate (CID 2416256) is [2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate is CC(C)NC(=O)COC(=O)c1ccccc1Br.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate?
The InChIKey is XFWSBTILGMZEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8(2)14-11(15)7-17-12(16)9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H,14,15).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate?
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate has a molecular weight of 300.15 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate is sourced from PubChem (CID 2416256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).