ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate

C12H14N2O2 — CID 70081034

IUPACethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
SMILESCCOC(=O)[C@H](N)Cc1cccc(C#N)c1
InChIInChI=1S/C12H14N2O2/c1-2-16-12(15)11(14)7-9-4-3-5-10(6-9)8-13/h3-6,11H,2,7,14H2,1H3/t11-/m1/s1
InChIKeyRGXZIHIADJAGAV-LLVKDONJSA-N
MW218.26 g/mol
LogP0.99
Rot. Bonds4

About ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate

ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate (PubChem CID 70081034) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
PubChem CID70081034
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Nameethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
SMILESCCOC(=O)[C@H](N)Cc1cccc(C#N)c1
InChIInChI=1S/C12H14N2O2/c1-2-16-12(15)11(14)7-9-4-3-5-10(6-9)8-13/h3-6,11H,2,7,14H2,1H3/t11-/m1/s1
InChIKeyRGXZIHIADJAGAV-LLVKDONJSA-N
XLogP0.99
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R)-2-amino-3-(3-methylphenyl)propanoate
CID 92959953
ethyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate
CID 54017853
ethyl 2-amino-3-(3-propylphenyl)propanoate;hydrochloride
CID 135364891
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
3-(2-methyl-3-oxohexyl)benzonitrile
CID 54500073
ethyl 2-amino-3-[3-(3,5-dimethylphenyl)phenyl]propanoate
CID 170885045
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
ethyl 2-amino-3-[3-(3,4-dimethylphenyl)phenyl]propanoate
CID 170885611
ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 66206752
3-[(2S)-2-amino-3-(4-ethylpiperidin-1-yl)-3-oxopropyl]benzonitrile
CID 59059815

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate?
The IUPAC name of ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate (CID 70081034) is ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate.
What is the SMILES notation for ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate?
The canonical SMILES for ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate is CCOC(=O)[C@H](N)Cc1cccc(C#N)c1.
What is the InChIKey of ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate?
The InChIKey is RGXZIHIADJAGAV-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-16-12(15)11(14)7-9-4-3-5-10(6-9)8-13/h3-6,11H,2,7,14H2,1H3/t11-/m1/s1.
What are the key properties of ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate?
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate has a molecular weight of 218.26 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate is sourced from PubChem (CID 70081034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).