ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate

C12H14N2O3 — CID 66206752

IUPACethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C(N)C(O)c1cccc(C#N)c1
InChIInChI=1S/C12H14N2O3/c1-2-17-12(16)10(14)11(15)9-5-3-4-8(6-9)7-13/h3-6,10-11,15H,2,14H2,1H3
InChIKeyISTPUMMHIOSQFJ-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.48
Rot. Bonds4

About ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate

ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate (PubChem CID 66206752) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate
PubChem CID66206752
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Nameethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C(N)C(O)c1cccc(C#N)c1
InChIInChI=1S/C12H14N2O3/c1-2-17-12(16)10(14)11(15)9-5-3-4-8(6-9)7-13/h3-6,10-11,15H,2,14H2,1H3
InChIKeyISTPUMMHIOSQFJ-UHFFFAOYSA-N
XLogP0.48
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818
ethyl 2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 12748096
methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 139886311
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034
ethyl 2-(3-cyanophenoxy)-2-phenylacetate
CID 103601165
ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104801
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397
2-(3-cyanophenyl)pentanoic acid
CID 83042428
ethyl 2-amino-3-(3-bromo-4-methylphenyl)-3-hydroxypropanoate
CID 105405910
3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile
CID 115481101

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate?
The IUPAC name of ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate (CID 66206752) is ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate?
The canonical SMILES for ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate is CCOC(=O)C(N)C(O)c1cccc(C#N)c1.
What is the InChIKey of ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate?
The InChIKey is ISTPUMMHIOSQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-2-17-12(16)10(14)11(15)9-5-3-4-8(6-9)7-13/h3-6,10-11,15H,2,14H2,1H3.
What are the key properties of ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate?
ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate has a molecular weight of 234.25 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate is sourced from PubChem (CID 66206752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).