methyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride

C14H22ClNO5 — CID 171239472

IUPACmethyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1cc(OC)c(O)c(OC)c1.Cl
InChIInChI=1S/C14H21NO5.ClH/c1-14(2,13(17)20-5)12(15)8-6-9(18-3)11(16)10(7-8)19-4;/h6-7,12,16H,15H2,1-5H3;1H/t12-;/m1./s1
InChIKeyAYODENJQRNYUCL-UTONKHPSSA-N
MW319.79 g/mol
LogP2.03
Rot. Bonds5

About methyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride

methyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride (PubChem CID 171239472) has the molecular formula C14H22ClNO5 and a molecular weight of 319.79 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
PubChem CID171239472
Molecular FormulaC14H22ClNO5
Molecular Weight319.79 g/mol
Exact Mass319.12
IUPAC Namemethyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1cc(OC)c(O)c(OC)c1.Cl
InChIInChI=1S/C14H21NO5.ClH/c1-14(2,13(17)20-5)12(15)8-6-9(18-3)11(16)10(7-8)19-4;/h6-7,12,16H,15H2,1-5H3;1H/t12-;/m1./s1
InChIKeyAYODENJQRNYUCL-UTONKHPSSA-N
XLogP2.03
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3R)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244903
methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
methyl (3S)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate
CID 171251635
methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171241590
methyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171250033
methyl (3R)-3-amino-3-(4-methoxy-3-methylphenyl)-2,2-dimethylpropanoate
CID 171244192
methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate
CID 171251881
methyl (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride
CID 171246663
methyl (3S)-3-amino-2,2-dimethyl-3-(2,4,5-trimethoxyphenyl)propanoate
CID 171246080
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl (3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171251028
methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247321

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride (CID 171239472) is methyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride is COC(=O)C(C)(C)[C@H](N)c1cc(OC)c(O)c(OC)c1.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is AYODENJQRNYUCL-UTONKHPSSA-N. The full InChI is InChI=1S/C14H21NO5.ClH/c1-14(2,13(17)20-5)12(15)8-6-9(18-3)11(16)10(7-8)19-4;/h6-7,12,16H,15H2,1-5H3;1H/t12-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
methyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 319.79 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 171239472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).