[(1R,2R)-1-(3-chloro-4-hydroxyphenyl)-3-ethoxy-1-hydroxy-3-oxopropan-2-yl]azanium chloride

C11H15Cl2NO4 — CID 10957416

IUPAC[(1R,2R)-1-(3-chloro-4-hydroxyphenyl)-3-ethoxy-1-hydroxy-3-oxopropan-2-yl]azanium chloride
SMILESCCOC(=O)[C@H]([NH3+])[C@H](O)c1ccc(O)c(Cl)c1.[Cl-]
InChIInChI=1S/C11H14ClNO4.ClH/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;1H/t9-,10-;/m1./s1
InChIKeySWUTWCFBJWXDAZ-DHTOPLTISA-N
MW296.15 g/mol
LogP-2.74
Rot. Bonds4

About [(1R,2R)-1-(3-chloro-4-hydroxyphenyl)-3-ethoxy-1-hydroxy-3-oxopropan-2-yl]azanium chloride

[(1R,2R)-1-(3-chloro-4-hydroxyphenyl)-3-ethoxy-1-hydroxy-3-oxopropan-2-yl]azanium chloride (PubChem CID 10957416) has the molecular formula C11H15Cl2NO4 and a molecular weight of 296.15 g/mol. Its IUPAC name is [(1R,2R)-1-(3-chloro-4-hydroxyphenyl)-3-ethoxy-1-hydroxy-3-oxopropan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(1R,2R)-1-(3-chloro-4-hydroxyphenyl)-3-ethoxy-1-hydroxy-3-oxopropan-2-yl]azanium chloride
PubChem CID10957416
Molecular FormulaC11H15Cl2NO4
Molecular Weight296.15 g/mol
Exact Mass295.04
IUPAC Name[(1R,2R)-1-(3-chloro-4-hydroxyphenyl)-3-ethoxy-1-hydroxy-3-oxopropan-2-yl]azanium chloride
SMILESCCOC(=O)[C@H]([NH3+])[C@H](O)c1ccc(O)c(Cl)c1.[Cl-]
InChIInChI=1S/C11H14ClNO4.ClH/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;1H/t9-,10-;/m1./s1
InChIKeySWUTWCFBJWXDAZ-DHTOPLTISA-N
XLogP-2.74
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 5-2.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate
CID 10957417
ethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171247191
[(2S,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]azanium
CID 7321538
methyl 3-(3-chloro-4-hydroxyphenyl)-3-hydroxy-2-methylpropanoate
CID 62394188
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-methylphenyl)propanoate
CID 171865724
1-(3-chloro-4-hydroxyphenyl)-1-propoxypropan-2-one
CID 83225100
methyl (2R,3R)-2-acetamido-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate
CID 15484499
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
ethyl 3-(3-carbamoyl-4-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171866564
ethyl 2-(3-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 81166639
2-chloro-4-(2,2-difluoro-1-hydroxyethyl)phenol
CID 80605831
ethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate
CID 66207155

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-(3-chloro-4-hydroxyphenyl)-3-ethoxy-1-hydroxy-3-oxopropan-2-yl]azanium chloride?
The IUPAC name of [(1R,2R)-1-(3-chloro-4-hydroxyphenyl)-3-ethoxy-1-hydroxy-3-oxopropan-2-yl]azanium chloride (CID 10957416) is [(1R,2R)-1-(3-chloro-4-hydroxyphenyl)-3-ethoxy-1-hydroxy-3-oxopropan-2-yl]azanium chloride.
What is the SMILES notation for [(1R,2R)-1-(3-chloro-4-hydroxyphenyl)-3-ethoxy-1-hydroxy-3-oxopropan-2-yl]azanium chloride?
The canonical SMILES for [(1R,2R)-1-(3-chloro-4-hydroxyphenyl)-3-ethoxy-1-hydroxy-3-oxopropan-2-yl]azanium chloride is CCOC(=O)[C@H]([NH3+])[C@H](O)c1ccc(O)c(Cl)c1.[Cl-].
What is the InChIKey of [(1R,2R)-1-(3-chloro-4-hydroxyphenyl)-3-ethoxy-1-hydroxy-3-oxopropan-2-yl]azanium chloride?
The InChIKey is SWUTWCFBJWXDAZ-DHTOPLTISA-N. The full InChI is InChI=1S/C11H14ClNO4.ClH/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;1H/t9-,10-;/m1./s1.
What are the key properties of [(1R,2R)-1-(3-chloro-4-hydroxyphenyl)-3-ethoxy-1-hydroxy-3-oxopropan-2-yl]azanium chloride?
[(1R,2R)-1-(3-chloro-4-hydroxyphenyl)-3-ethoxy-1-hydroxy-3-oxopropan-2-yl]azanium chloride has a molecular weight of 296.15 g/mol, XLogP of -2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-(3-chloro-4-hydroxyphenyl)-3-ethoxy-1-hydroxy-3-oxopropan-2-yl]azanium chloride is sourced from PubChem (CID 10957416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).