methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate

C13H16N2O2 — CID 43723691

IUPACmethyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H16N2O2/c1-9(15-10(2)13(16)17-3)12-6-4-11(8-14)5-7-12/h4-7,9-10,15H,1-3H3/t9?,10-/m0/s1
InChIKeyOEUDXUZQFRROTN-AXDSSHIGSA-N
MW232.28 g/mol
LogP1.77
Rot. Bonds4

About methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate

methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate (PubChem CID 43723691) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate
PubChem CID43723691
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namemethyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H16N2O2/c1-9(15-10(2)13(16)17-3)12-6-4-11(8-14)5-7-12/h4-7,9-10,15H,1-3H3/t9?,10-/m0/s1
InChIKeyOEUDXUZQFRROTN-AXDSSHIGSA-N
XLogP1.77
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate
CID 43689035
2-[1-(4-cyanophenyl)ethylamino]-N-(2-methoxyethyl)propanamide
CID 60919147
methyl 2-[1-(4-fluorophenyl)ethylamino]propanoate
CID 60677237
methyl 2-(4-cyanoanilino)propanoate
CID 43515132
methyl (2R)-2-amino-2-(4-cyanophenyl)acetate
CID 58916884
2-[1-(4-cyanophenyl)ethylamino]-N-cyclopropylpropanamide
CID 54936564
methyl (2S)-2-[1-[4-(carbamoylamino)phenyl]ethylamino]propanoate
CID 43786771
4-[1-(propan-2-ylamino)ethyl]benzonitrile
CID 43190054
ethyl (2R)-2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]butanoate
CID 66652843
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate
CID 83209725
4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile
CID 65310365

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate?
The IUPAC name of methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate (CID 43723691) is methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate is COC(=O)[C@H](C)NC(C)c1ccc(C#N)cc1.
What is the InChIKey of methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate?
The InChIKey is OEUDXUZQFRROTN-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9(15-10(2)13(16)17-3)12-6-4-11(8-14)5-7-12/h4-7,9-10,15H,1-3H3/t9?,10-/m0/s1.
What are the key properties of methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate?
methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate has a molecular weight of 232.28 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate is sourced from PubChem (CID 43723691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).