[2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate

C20H20N2O4 — CID 7984059

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C20H20N2O4/c1-15(26-18-10-8-16(12-21)9-11-18)20(24)25-14-19(23)22(2)13-17-6-4-3-5-7-17/h3-11,15H,13-14H2,1-2H3/t15-/m0/s1
InChIKeySZUBSAOMCSFODE-HNNXBMFYSA-N
MW352.39 g/mol
LogP2.53
Rot. Bonds7

About [2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate

[2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 7984059) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID7984059
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C20H20N2O4/c1-15(26-18-10-8-16(12-21)9-11-18)20(24)25-14-19(23)22(2)13-17-6-4-3-5-7-17/h3-11,15H,13-14H2,1-2H3/t15-/m0/s1
InChIKeySZUBSAOMCSFODE-HNNXBMFYSA-N
XLogP2.53
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 9487236
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983674
[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984215
[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8856714
2-(4-cyanophenoxy)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 51155118
(3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate
CID 7984032
(2R)-N'-benzyl-2-(4-cyanophenoxy)-N'-phenylpropanehydrazide
CID 39476448
(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7983583
[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
CID 47003917
[2-(2-fluorophenyl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 40617317
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615
2-(4-cyanophenoxy)-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 7535470

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate (CID 7984059) is [2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate is C[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is SZUBSAOMCSFODE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-15(26-18-10-8-16(12-21)9-11-18)20(24)25-14-19(23)22(2)13-17-6-4-3-5-7-17/h3-11,15H,13-14H2,1-2H3/t15-/m0/s1.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
[2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 352.39 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7984059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).