[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate

C16H18Cl2N2O4 — CID 8978281

IUPAC[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)O[C@H](C)C(=O)N(C)CCC#N
InChIInChI=1S/C16H18Cl2N2O4/c1-10(15(21)20(3)8-4-7-19)24-16(22)11(2)23-14-6-5-12(17)9-13(14)18/h5-6,9-11H,4,8H2,1-3H3/t10-,11+/m1/s1
InChIKeyMIGDSNQWUANYAF-MNOVXSKESA-N
MW373.24 g/mol
LogP3.06
Rot. Bonds7

About [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate

[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate (PubChem CID 8978281) has the molecular formula C16H18Cl2N2O4 and a molecular weight of 373.24 g/mol. Its IUPAC name is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
PubChem CID8978281
Molecular FormulaC16H18Cl2N2O4
Molecular Weight373.24 g/mol
Exact Mass372.06
IUPAC Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)O[C@H](C)C(=O)N(C)CCC#N
InChIInChI=1S/C16H18Cl2N2O4/c1-10(15(21)20(3)8-4-7-19)24-16(22)11(2)23-14-6-5-12(17)9-13(14)18/h5-6,9-11H,4,8H2,1-3H3/t10-,11+/m1/s1
InChIKeyMIGDSNQWUANYAF-MNOVXSKESA-N
XLogP3.06
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate with MolForge

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Related Compounds

[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-bromo-2-chlorophenoxy)acetate
CID 8957650
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 8837826
N-(2-cyanoethyl)-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 43213478
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 8978186
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952665
N-(3-amino-2,2-dimethylpropyl)-2-(2,4-dichlorophenoxy)-N-methylpropanamide
CID 119653129
(2R)-2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-cyanoethyl)-N-methylpropanamide
CID 8887404
amino (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 170104927
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 8575596
(2-amino-2-oxoethyl) (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862593
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862555
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862559

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate (CID 8978281) is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)O[C@H](C)C(=O)N(C)CCC#N.
What is the InChIKey of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is MIGDSNQWUANYAF-MNOVXSKESA-N. The full InChI is InChI=1S/C16H18Cl2N2O4/c1-10(15(21)20(3)8-4-7-19)24-16(22)11(2)23-14-6-5-12(17)9-13(14)18/h5-6,9-11H,4,8H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 373.24 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 8978281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).