ethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate

C11H14ClNO4 — CID 10957417

IUPACethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate
SMILESCCOC(=O)[C@H](N)[C@H](O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C11H14ClNO4/c1-2-17-11(16)9(13)10(15)6-3-4-8(14)7(12)5-6/h3-5,9-10,14-15H,2,13H2,1H3/t9-,10-/m1/s1
InChIKeyRQZXOZNXSKUIIP-NXEZZACHSA-N
MW259.69 g/mol
LogP0.97
Rot. Bonds4

About ethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate

ethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate (PubChem CID 10957417) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is ethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate
PubChem CID10957417
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Nameethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate
SMILESCCOC(=O)[C@H](N)[C@H](O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C11H14ClNO4/c1-2-17-11(16)9(13)10(15)6-3-4-8(14)7(12)5-6/h3-5,9-10,14-15H,2,13H2,1H3/t9-,10-/m1/s1
InChIKeyRQZXOZNXSKUIIP-NXEZZACHSA-N
XLogP0.97
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2R)-1-(3-chloro-4-hydroxyphenyl)-3-ethoxy-1-hydroxy-3-oxopropan-2-yl]azanium chloride
CID 10957416
ethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate
CID 66207155
ethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171247191
(2-ethoxy-2-oxoethyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 70351136
ethyl 2-amino-3-(3-bromo-4-methylphenyl)-3-hydroxypropanoate
CID 105405910
methyl 3-(3-chloro-4-hydroxyphenyl)-3-hydroxy-2-methylpropanoate
CID 62394188
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
ethyl (2R,3R)-2-amino-3-deuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 90467056
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818
ethyl 2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 12748096
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-methylphenyl)propanoate
CID 171865724
1-(3-chloro-4-hydroxyphenyl)-1-propoxypropan-2-one
CID 83225100

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate?
The IUPAC name of ethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate (CID 10957417) is ethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate?
The canonical SMILES for ethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate is CCOC(=O)[C@H](N)[C@H](O)c1ccc(O)c(Cl)c1.
What is the InChIKey of ethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate?
The InChIKey is RQZXOZNXSKUIIP-NXEZZACHSA-N. The full InChI is InChI=1S/C11H14ClNO4/c1-2-17-11(16)9(13)10(15)6-3-4-8(14)7(12)5-6/h3-5,9-10,14-15H,2,13H2,1H3/t9-,10-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate?
ethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate has a molecular weight of 259.69 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate is sourced from PubChem (CID 10957417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).