[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate

C18H15BrN2O3 — CID 8018188

IUPAC[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(C#N)cc1)c1ccccc1Br
InChIInChI=1S/C18H15BrN2O3/c1-12(15-4-2-3-5-16(15)19)21-17(22)11-24-18(23)14-8-6-13(10-20)7-9-14/h2-9,12H,11H2,1H3,(H,21,22)/t12-/m1/s1
InChIKeyUEAJXDCQXXYHMQ-GFCCVEGCSA-N
MW387.23 g/mol
LogP3.35
Rot. Bonds5

About [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate

[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 8018188) has the molecular formula C18H15BrN2O3 and a molecular weight of 387.23 g/mol. Its IUPAC name is [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate
PubChem CID8018188
Molecular FormulaC18H15BrN2O3
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC Name[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(C#N)cc1)c1ccccc1Br
InChIInChI=1S/C18H15BrN2O3/c1-12(15-4-2-3-5-16(15)19)21-17(22)11-24-18(23)14-8-6-13(10-20)7-9-14/h2-9,12H,11H2,1H3,(H,21,22)/t12-/m1/s1
InChIKeyUEAJXDCQXXYHMQ-GFCCVEGCSA-N
XLogP3.35
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776785
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 9201966
methyl 4-[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethoxy]benzoate
CID 7965082
[2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2432900
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-bromobenzoate
CID 7889701
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 8511836
[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8526327
[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8526328
[2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 9201983
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate
CID 7716956
N-[(1R)-1-(2-bromophenyl)ethyl]-2-ethoxyacetamide
CID 81396707
2-(4-aminophenoxy)-N-[1-(2-bromophenyl)ethyl]acetamide
CID 61117701

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate (CID 8018188) is [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate is C[C@@H](NC(=O)COC(=O)c1ccc(C#N)cc1)c1ccccc1Br.
What is the InChIKey of [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is UEAJXDCQXXYHMQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H15BrN2O3/c1-12(15-4-2-3-5-16(15)19)21-17(22)11-24-18(23)14-8-6-13(10-20)7-9-14/h2-9,12H,11H2,1H3,(H,21,22)/t12-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate?
[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 387.23 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 8018188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).