ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate

C11H14O5 — CID 162882690

IUPACethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
SMILESCCOC(=O)[C@H](O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C11H14O5/c1-2-16-11(15)10(14)6-7-3-4-8(12)9(13)5-7/h3-5,10,12-14H,2,6H2,1H3/t10-/m1/s1
InChIKeyPFNTZFUZCHVMEE-SNVBAGLBSA-N
MW226.23 g/mol
LogP0.56
Rot. Bonds4

About ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate

ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate (PubChem CID 162882690) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
PubChem CID162882690
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Nameethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
SMILESCCOC(=O)[C@H](O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C11H14O5/c1-2-16-11(15)10(14)6-7-3-4-8(12)9(13)5-7/h3-5,10,12-14H,2,6H2,1H3/t10-/m1/s1
InChIKeyPFNTZFUZCHVMEE-SNVBAGLBSA-N
XLogP0.56
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075
3-(3,4-dihydroxyphenyl)-2-hydroxypropanehydrazide
CID 53245952
propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507
ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate
CID 58271503
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
ethyl 2-(3,4-dihydroxyphenyl)butanoate
CID 139641530
4-[2-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol
CID 68739135
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 17277
diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate
CID 71321162
[(2S,3R)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91466006
[(2S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25057965

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate?
The IUPAC name of ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate (CID 162882690) is ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate?
The canonical SMILES for ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate is CCOC(=O)[C@H](O)Cc1ccc(O)c(O)c1.
What is the InChIKey of ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate?
The InChIKey is PFNTZFUZCHVMEE-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H14O5/c1-2-16-11(15)10(14)6-7-3-4-8(12)9(13)5-7/h3-5,10,12-14H,2,6H2,1H3/t10-/m1/s1.
What are the key properties of ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate?
ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate has a molecular weight of 226.23 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate is sourced from PubChem (CID 162882690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).