[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate

C17H16BrNO3 — CID 2625805

IUPAC[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H16BrNO3/c1-12(13-5-3-2-4-6-13)19-16(20)11-22-17(21)14-7-9-15(18)10-8-14/h2-10,12H,11H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyHIUNDDRDQXXNFM-LBPRGKRZSA-N
MW362.22 g/mol
LogP3.48
Rot. Bonds5

About [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate (PubChem CID 2625805) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
PubChem CID2625805
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H16BrNO3/c1-12(13-5-3-2-4-6-13)19-16(20)11-22-17(21)14-7-9-15(18)10-8-14/h2-10,12H,11H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyHIUNDDRDQXXNFM-LBPRGKRZSA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 8532592
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-acetamidobenzoate
CID 7654320
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate
CID 7783953
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate
CID 2515023
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-bromobenzoate
CID 7889701
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7868318
2-(4-bromophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 879347
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8753833
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 4-bromobenzoate
CID 2625768
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylsulfamoyl)benzoate
CID 18085655
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734846
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(phenylsulfamoyl)benzoate
CID 55313712

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate (CID 2625805) is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate is C[C@H](NC(=O)COC(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate?
The InChIKey is HIUNDDRDQXXNFM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-12(13-5-3-2-4-6-13)19-16(20)11-22-17(21)14-7-9-15(18)10-8-14/h2-10,12H,11H2,1H3,(H,19,20)/t12-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate?
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate has a molecular weight of 362.22 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate is sourced from PubChem (CID 2625805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).