[4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride

C10H14ClNO4 — CID 171233758

IUPAC[4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc([C@@H](N)CO)cc1O.Cl
InChIInChI=1S/C10H13NO4.ClH/c1-6(13)15-10-3-2-7(4-9(10)14)8(11)5-12;/h2-4,8,12,14H,5,11H2,1H3;1H/t8-;/m0./s1
InChIKeyWCYCEMDHEPZDGL-QRPNPIFTSA-N
MW247.68 g/mol
LogP0.73
Rot. Bonds3

About [4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride

[4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride (PubChem CID 171233758) has the molecular formula C10H14ClNO4 and a molecular weight of 247.68 g/mol. Its IUPAC name is [4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride
PubChem CID171233758
Molecular FormulaC10H14ClNO4
Molecular Weight247.68 g/mol
Exact Mass247.06
IUPAC Name[4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc([C@@H](N)CO)cc1O.Cl
InChIInChI=1S/C10H13NO4.ClH/c1-6(13)15-10-3-2-7(4-9(10)14)8(11)5-12;/h2-4,8,12,14H,5,11H2,1H3;1H/t8-;/m0./s1
InChIKeyWCYCEMDHEPZDGL-QRPNPIFTSA-N
XLogP0.73
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214079
[4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214090
[4-[(1S)-1-amino-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171233754
[4-[(1R)-1-amino-2-cyclopropylethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214100
[5-[(1R)-1-amino-2-hydroxyethyl]-2-methoxyphenyl] acetate
CID 66514971
[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate
CID 118508669
[4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate
CID 171260177
[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171251053
[4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-hydroxyphenyl] acetate
CID 171244331
[4-[(1R)-1-aminopent-4-enyl]-2-hydroxyphenyl] acetate
CID 171214119
[4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate
CID 171244321
[4-[(R)-amino(cyclobutyl)methyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214108

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride?
The IUPAC name of [4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride (CID 171233758) is [4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride?
The canonical SMILES for [4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride is CC(=O)Oc1ccc([C@@H](N)CO)cc1O.Cl.
What is the InChIKey of [4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride?
The InChIKey is WCYCEMDHEPZDGL-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H13NO4.ClH/c1-6(13)15-10-3-2-7(4-9(10)14)8(11)5-12;/h2-4,8,12,14H,5,11H2,1H3;1H/t8-;/m0./s1.
What are the key properties of [4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride?
[4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride has a molecular weight of 247.68 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride is sourced from PubChem (CID 171233758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).