[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (2R)-2-(4-cyanophenoxy)propanoate

C20H20N2O4 — CID 8636414

IUPAC[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C20H20N2O4/c1-14(25-17-11-9-15(13-21)10-12-17)20(24)26-18(19(23)22(2)3)16-7-5-4-6-8-16/h4-12,14,18H,1-3H3/t14-,18+/m1/s1
InChIKeyXIPSOUJYKFJKIU-KDOFPFPSSA-N
MW352.39 g/mol
LogP2.70
Rot. Bonds6

About [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (2R)-2-(4-cyanophenoxy)propanoate

[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 8636414) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID8636414
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C20H20N2O4/c1-14(25-17-11-9-15(13-21)10-12-17)20(24)26-18(19(23)22(2)3)16-7-5-4-6-8-16/h4-12,14,18H,1-3H3/t14-,18+/m1/s1
InChIKeyXIPSOUJYKFJKIU-KDOFPFPSSA-N
XLogP2.70
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (2R)-2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8636320
2-(4-cyanophenoxy)-N,N-dimethylpropanamide
CID 17400502
(2R)-2-(4-cyanophenoxy)-N-methyl-N-phenylpropanamide
CID 40566840
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 9487236
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983913
[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8856714
(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 9487270
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
[(1R)-1-(3-nitrophenyl)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8854837
[(E)-3-phenylprop-2-enyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983981
2-(4-cyanophenoxy)-N-methyl-N-(2-phenoxyethyl)propanamide
CID 51156822

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (2R)-2-(4-cyanophenoxy)propanoate (CID 8636414) is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (2R)-2-(4-cyanophenoxy)propanoate is C[C@@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](C(=O)N(C)C)c1ccccc1.
What is the InChIKey of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is XIPSOUJYKFJKIU-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-14(25-17-11-9-15(13-21)10-12-17)20(24)26-18(19(23)22(2)3)16-7-5-4-6-8-16/h4-12,14,18H,1-3H3/t14-,18+/m1/s1.
What are the key properties of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (2R)-2-(4-cyanophenoxy)propanoate?
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 352.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 8636414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).