[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-bromo-2-chlorophenoxy)acetate

C15H16BrClN2O4 — CID 8957650

IUPAC[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-bromo-2-chlorophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(Br)cc1Cl)C(=O)N(C)CCC#N
InChIInChI=1S/C15H16BrClN2O4/c1-10(15(21)19(2)7-3-6-18)23-14(20)9-22-13-5-4-11(16)8-12(13)17/h4-5,8,10H,3,7,9H2,1-2H3/t10-/m0/s1
InChIKeyWELIDAQHXBPGEQ-JTQLQIEISA-N
MW403.66 g/mol
LogP2.79
Rot. Bonds7

About [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-bromo-2-chlorophenoxy)acetate

[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-bromo-2-chlorophenoxy)acetate (PubChem CID 8957650) has the molecular formula C15H16BrClN2O4 and a molecular weight of 403.66 g/mol. Its IUPAC name is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-bromo-2-chlorophenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-bromo-2-chlorophenoxy)acetate
PubChem CID8957650
Molecular FormulaC15H16BrClN2O4
Molecular Weight403.66 g/mol
Exact Mass402.00
IUPAC Name[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-bromo-2-chlorophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(Br)cc1Cl)C(=O)N(C)CCC#N
InChIInChI=1S/C15H16BrClN2O4/c1-10(15(21)19(2)7-3-6-18)23-14(20)9-22-13-5-4-11(16)8-12(13)17/h4-5,8,10H,3,7,9H2,1-2H3/t10-/m0/s1
InChIKeyWELIDAQHXBPGEQ-JTQLQIEISA-N
XLogP2.79
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.66
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-bromo-2-chlorophenoxy)acetate with MolForge

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Related Compounds

[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 8978281
N-(2-cyanoethyl)-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 43213478
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952665
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 8575596
2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 16528122
[(1R)-1-cyanoethyl] 2-(2,4-dibromophenoxy)acetate
CID 7992560
4-(4-bromo-2-chlorophenoxy)butanenitrile
CID 43082909
2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 7809639
2-(4-bromo-2-chlorophenoxy)-N-(2-cyanopropan-2-yl)-N-methylacetamide
CID 9289889
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985498
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-2-(4-bromo-2-propan-2-ylphenoxy)acetohydrazide
CID 17189105
[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate
CID 4965916

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-bromo-2-chlorophenoxy)acetate?
The IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-bromo-2-chlorophenoxy)acetate (CID 8957650) is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-bromo-2-chlorophenoxy)acetate.
What is the SMILES notation for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-bromo-2-chlorophenoxy)acetate?
The canonical SMILES for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-bromo-2-chlorophenoxy)acetate is C[C@H](OC(=O)COc1ccc(Br)cc1Cl)C(=O)N(C)CCC#N.
What is the InChIKey of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-bromo-2-chlorophenoxy)acetate?
The InChIKey is WELIDAQHXBPGEQ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16BrClN2O4/c1-10(15(21)19(2)7-3-6-18)23-14(20)9-22-13-5-4-11(16)8-12(13)17/h4-5,8,10H,3,7,9H2,1-2H3/t10-/m0/s1.
What are the key properties of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-bromo-2-chlorophenoxy)acetate?
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-bromo-2-chlorophenoxy)acetate has a molecular weight of 403.66 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-bromo-2-chlorophenoxy)acetate is sourced from PubChem (CID 8957650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).