[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate

C18H15BrN2O4 — CID 7842544

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(Br)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C18H15BrN2O4/c1-12(18(23)21-15-4-2-3-13(9-15)10-20)25-17(22)11-24-16-7-5-14(19)6-8-16/h2-9,12H,11H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyXDVKUICTMQKLNE-LBPRGKRZSA-N
MW403.23 g/mol
LogP3.27
Rot. Bonds6

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate (PubChem CID 7842544) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
PubChem CID7842544
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(Br)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C18H15BrN2O4/c1-12(18(23)21-15-4-2-3-13(9-15)10-20)25-17(22)11-24-16-7-5-14(19)6-8-16/h2-9,12H,11H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyXDVKUICTMQKLNE-LBPRGKRZSA-N
XLogP3.27
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate with MolForge

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Related Compounds

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 16532557
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791469
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate
CID 8914655
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783500
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 8909261
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 42901566
[(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
CID 8733486
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 7705335
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7227791
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884711
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791456
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842589

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate (CID 7842544) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate is C[C@H](OC(=O)COc1ccc(Br)cc1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate?
The InChIKey is XDVKUICTMQKLNE-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-12(18(23)21-15-4-2-3-13(9-15)10-20)25-17(22)11-24-16-7-5-14(19)6-8-16/h2-9,12H,11H2,1H3,(H,21,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate has a molecular weight of 403.23 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 7842544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).