methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride

C12H18ClNO5 — CID 171248754

IUPACmethyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1c(O)cc(OC)cc1OC.Cl
InChIInChI=1S/C12H17NO5.ClH/c1-16-7-4-9(14)12(10(5-7)17-2)8(13)6-11(15)18-3;/h4-5,8,14H,6,13H2,1-3H3;1H/t8-;/m1./s1
InChIKeyXQWVPDTYJYLYQH-DDWIOCJRSA-N
MW291.73 g/mol
LogP1.39
Rot. Bonds5

About methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride

methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride (PubChem CID 171248754) has the molecular formula C12H18ClNO5 and a molecular weight of 291.73 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
PubChem CID171248754
Molecular FormulaC12H18ClNO5
Molecular Weight291.73 g/mol
Exact Mass291.09
IUPAC Namemethyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1c(O)cc(OC)cc1OC.Cl
InChIInChI=1S/C12H17NO5.ClH/c1-16-7-4-9(14)12(10(5-7)17-2)8(13)6-11(15)18-3;/h4-5,8,14H,6,13H2,1-3H3;1H/t8-;/m1./s1
InChIKeyXQWVPDTYJYLYQH-DDWIOCJRSA-N
XLogP1.39
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-3-amino-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride
CID 171246661
methyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)propanoate;hydrochloride
CID 171251668
2-[(1R)-1-aminopropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207080
2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207071
2-[(1R)-1-amino-2-fluoroethyl]-3,5-dimethoxyphenol
CID 171226643
2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207086
2-[(1R)-1-amino-3-fluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207100
2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171313729
2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride
CID 171226703
methyl (3R)-3-amino-3-(2,4-dimethoxyphenyl)propanoate;hydrochloride
CID 171246679
2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride
CID 171226651
methyl 4-amino-3-(2,4,6-trimethoxyphenyl)butanoate
CID 66096615

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride (CID 171248754) is methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride is COC(=O)C[C@@H](N)c1c(O)cc(OC)cc1OC.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride?
The InChIKey is XQWVPDTYJYLYQH-DDWIOCJRSA-N. The full InChI is InChI=1S/C12H17NO5.ClH/c1-16-7-4-9(14)12(10(5-7)17-2)8(13)6-11(15)18-3;/h4-5,8,14H,6,13H2,1-3H3;1H/t8-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride?
methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride has a molecular weight of 291.73 g/mol, XLogP of 1.39, 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-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171248754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).