ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate

C11H15NO4 — CID 171865608

IUPACethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(N)cc1
InChIInChI=1S/C11H15NO4/c1-2-16-11(15)10(14)9(13)7-3-5-8(12)6-4-7/h3-6,9-10,13-14H,2,12H2,1H3
InChIKeyWIIFXQKPFKISMH-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.23
Rot. Bonds4

About ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate

ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate (PubChem CID 171865608) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
PubChem CID171865608
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Nameethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(N)cc1
InChIInChI=1S/C11H15NO4/c1-2-16-11(15)10(14)9(13)7-3-5-8(12)6-4-7/h3-6,9-10,13-14H,2,12H2,1H3
InChIKeyWIIFXQKPFKISMH-UHFFFAOYSA-N
XLogP0.23
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
ethyl 2,3-dihydroxy-3-[4-(methylcarbamoyl)phenyl]propanoate
CID 171866592
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
ethyl 2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanoate
CID 171866964
ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate
CID 171865944
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-methylphenyl)propanoate
CID 171865724
ethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate
CID 171866516
ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
CID 171866211
ethyl (2S)-2-(4-aminophenyl)-2-bromoacetate
CID 97296459
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
ethyl 3-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydroxypropanoate
CID 171867072

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate (CID 171865608) is ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1ccc(N)cc1.
What is the InChIKey of ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate?
The InChIKey is WIIFXQKPFKISMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-2-16-11(15)10(14)9(13)7-3-5-8(12)6-4-7/h3-6,9-10,13-14H,2,12H2,1H3.
What are the key properties of ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate?
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate has a molecular weight of 225.24 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171865608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).