ethyl 3-(3-carbamoyl-4-hydroxyphenyl)-2,3-dihydroxypropanoate

C12H15NO6 — CID 171866564

IUPACethyl 3-(3-carbamoyl-4-hydroxyphenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(O)c(C(N)=O)c1
InChIInChI=1S/C12H15NO6/c1-2-19-12(18)10(16)9(15)6-3-4-8(14)7(5-6)11(13)17/h3-5,9-10,14-16H,2H2,1H3,(H2,13,17)
InChIKeyYEJJPHDYDGKBOD-UHFFFAOYSA-N
MW269.25 g/mol
LogP-0.55
Rot. Bonds5

About ethyl 3-(3-carbamoyl-4-hydroxyphenyl)-2,3-dihydroxypropanoate

ethyl 3-(3-carbamoyl-4-hydroxyphenyl)-2,3-dihydroxypropanoate (PubChem CID 171866564) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is ethyl 3-(3-carbamoyl-4-hydroxyphenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(3-carbamoyl-4-hydroxyphenyl)-2,3-dihydroxypropanoate
PubChem CID171866564
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Nameethyl 3-(3-carbamoyl-4-hydroxyphenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(O)c(C(N)=O)c1
InChIInChI=1S/C12H15NO6/c1-2-19-12(18)10(16)9(15)6-3-4-8(14)7(5-6)11(13)17/h3-5,9-10,14-16H,2H2,1H3,(H2,13,17)
InChIKeyYEJJPHDYDGKBOD-UHFFFAOYSA-N
XLogP-0.55
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2,3-dihydroxy-3-(4-hydroxy-3-methylphenyl)propanoate
CID 171865724
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate
CID 171866600
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
5-(3-bromo-1,2-dihydroxypropyl)-2-hydroxybenzamide
CID 171860447
5-[1,2-dihydroxy-3-(methylamino)propyl]-2-hydroxybenzamide
CID 171858406
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxybenzoic acid
CID 171866710
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate
CID 171865944
5-[(1R)-1-aminoethyl]-2-hydroxybenzamide
CID 55255475
ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
CID 171866211

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-carbamoyl-4-hydroxyphenyl)-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-(3-carbamoyl-4-hydroxyphenyl)-2,3-dihydroxypropanoate (CID 171866564) is ethyl 3-(3-carbamoyl-4-hydroxyphenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(3-carbamoyl-4-hydroxyphenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(3-carbamoyl-4-hydroxyphenyl)-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1ccc(O)c(C(N)=O)c1.
What is the InChIKey of ethyl 3-(3-carbamoyl-4-hydroxyphenyl)-2,3-dihydroxypropanoate?
The InChIKey is YEJJPHDYDGKBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-2-19-12(18)10(16)9(15)6-3-4-8(14)7(5-6)11(13)17/h3-5,9-10,14-16H,2H2,1H3,(H2,13,17).
What are the key properties of ethyl 3-(3-carbamoyl-4-hydroxyphenyl)-2,3-dihydroxypropanoate?
ethyl 3-(3-carbamoyl-4-hydroxyphenyl)-2,3-dihydroxypropanoate has a molecular weight of 269.25 g/mol, XLogP of -0.55, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-carbamoyl-4-hydroxyphenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171866564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).