ethyl 2-amino-3-chloro-3-phenylpropanoate

C11H14ClNO2 — CID 14423202

IUPACethyl 2-amino-3-chloro-3-phenylpropanoate
SMILESCCOC(=O)C(N)C(Cl)c1ccccc1
InChIInChI=1S/C11H14ClNO2/c1-2-15-11(14)10(13)9(12)8-6-4-3-5-7-8/h3-7,9-10H,2,13H2,1H3
InChIKeyOKQANBZPVANZAB-UHFFFAOYSA-N
MW227.69 g/mol
LogP1.86
Rot. Bonds4

About ethyl 2-amino-3-chloro-3-phenylpropanoate

ethyl 2-amino-3-chloro-3-phenylpropanoate (PubChem CID 14423202) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is ethyl 2-amino-3-chloro-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-chloro-3-phenylpropanoate
PubChem CID14423202
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Nameethyl 2-amino-3-chloro-3-phenylpropanoate
SMILESCCOC(=O)C(N)C(Cl)c1ccccc1
InChIInChI=1S/C11H14ClNO2/c1-2-15-11(14)10(13)9(12)8-6-4-3-5-7-8/h3-7,9-10H,2,13H2,1H3
InChIKeyOKQANBZPVANZAB-UHFFFAOYSA-N
XLogP1.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-amino-3-chloro-3-phenylpropanoate
CID 54155299
ethoxycarbonyl 2-amino-3-chloro-3-phenylpropanoate
CID 174519898
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
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
2-amino-3-chloro-3-phenylpropanoic acid
CID 5001395
ethyl 2-amino-3-hydroxy-4-phenylpentanoate
CID 66205533
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
ethyl 2-amino-3-phenyl-3-propylsulfanylpropanoate
CID 132543958
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2S)-2-phenylpropanoate
CID 7204861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-chloro-3-phenylpropanoate?
The IUPAC name of ethyl 2-amino-3-chloro-3-phenylpropanoate (CID 14423202) is ethyl 2-amino-3-chloro-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-amino-3-chloro-3-phenylpropanoate?
The canonical SMILES for ethyl 2-amino-3-chloro-3-phenylpropanoate is CCOC(=O)C(N)C(Cl)c1ccccc1.
What is the InChIKey of ethyl 2-amino-3-chloro-3-phenylpropanoate?
The InChIKey is OKQANBZPVANZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-2-15-11(14)10(13)9(12)8-6-4-3-5-7-8/h3-7,9-10H,2,13H2,1H3.
What are the key properties of ethyl 2-amino-3-chloro-3-phenylpropanoate?
ethyl 2-amino-3-chloro-3-phenylpropanoate has a molecular weight of 227.69 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-chloro-3-phenylpropanoate is sourced from PubChem (CID 14423202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).