[4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride

C14H22ClNO4 — CID 171250065

IUPAC[4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride
SMILESCOc1cc([C@H](N)C(C)(C)CO)ccc1OC(C)=O.Cl
InChIInChI=1S/C14H21NO4.ClH/c1-9(17)19-11-6-5-10(7-12(11)18-4)13(15)14(2,3)8-16;/h5-7,13,16H,8,15H2,1-4H3;1H/t13-;/m0./s1
InChIKeyYDBYCQMUPJADLG-ZOWNYOTGSA-N
MW303.79 g/mol
LogP2.06
Rot. Bonds5

About [4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride

[4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride (PubChem CID 171250065) has the molecular formula C14H22ClNO4 and a molecular weight of 303.79 g/mol. Its IUPAC name is [4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride
PubChem CID171250065
Molecular FormulaC14H22ClNO4
Molecular Weight303.79 g/mol
Exact Mass303.12
IUPAC Name[4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride
SMILESCOc1cc([C@H](N)C(C)(C)CO)ccc1OC(C)=O.Cl
InChIInChI=1S/C14H21NO4.ClH/c1-9(17)19-11-6-5-10(7-12(11)18-4)13(15)14(2,3)8-16;/h5-7,13,16H,8,15H2,1-4H3;1H/t13-;/m0./s1
InChIKeyYDBYCQMUPJADLG-ZOWNYOTGSA-N
XLogP2.06
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 52.06
H-Bond Donors ≤ 52
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-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate
CID 171250068
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenol;hydrochloride
CID 171240681
[4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171190166
(3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248300
(3R)-3-amino-3-(4-fluoro-3-methoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241582
[4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230459
[4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230487
[5-[(1R)-1-amino-2-hydroxyethyl]-2-methoxyphenyl] acetate
CID 66514971
[4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171210902
(3R)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171240426
[2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate
CID 100971541
ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate
CID 171243336

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride?
The IUPAC name of [4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride (CID 171250065) is [4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride?
The canonical SMILES for [4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride is COc1cc([C@H](N)C(C)(C)CO)ccc1OC(C)=O.Cl.
What is the InChIKey of [4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride?
The InChIKey is YDBYCQMUPJADLG-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H21NO4.ClH/c1-9(17)19-11-6-5-10(7-12(11)18-4)13(15)14(2,3)8-16;/h5-7,13,16H,8,15H2,1-4H3;1H/t13-;/m0./s1.
What are the key properties of [4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride?
[4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride has a molecular weight of 303.79 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride is sourced from PubChem (CID 171250065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).