ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate

C12H17NO5 — CID 171866211

IUPACethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(N)c(CO)c1
InChIInChI=1S/C12H17NO5/c1-2-18-12(17)11(16)10(15)7-3-4-9(13)8(5-7)6-14/h3-5,10-11,14-16H,2,6,13H2,1H3
InChIKeyDSEBXCCOGHHENL-UHFFFAOYSA-N
MW255.27 g/mol
LogP-0.28
Rot. Bonds5

About ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate

ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate (PubChem CID 171866211) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
PubChem CID171866211
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Nameethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(N)c(CO)c1
InChIInChI=1S/C12H17NO5/c1-2-18-12(17)11(16)10(15)7-3-4-9(13)8(5-7)6-14/h3-5,10-11,14-16H,2,6,13H2,1H3
InChIKeyDSEBXCCOGHHENL-UHFFFAOYSA-N
XLogP-0.28
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171866491
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
2-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxyphenyl]acetic acid
CID 171866985
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-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
ethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoate
CID 171866510
ethyl 3-(3-amino-6-methyl-2-pyridinyl)-2,3-dihydroxypropanoate
CID 171865781
ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate
CID 171865944
ethyl 3-(3-carbamoyl-4-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171866564

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate (CID 171866211) is ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1ccc(N)c(CO)c1.
What is the InChIKey of ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate?
The InChIKey is DSEBXCCOGHHENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-2-18-12(17)11(16)10(15)7-3-4-9(13)8(5-7)6-14/h3-5,10-11,14-16H,2,6,13H2,1H3.
What are the key properties of ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate?
ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate has a molecular weight of 255.27 g/mol, XLogP of -0.28, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate is sourced from PubChem (CID 171866211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).