ethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride

C12H18ClNO3 — CID 171212429

IUPACethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@@H](N)c1ccc(C)cc1O.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-3-16-12(15)7-10(13)9-5-4-8(2)6-11(9)14;/h4-6,10,14H,3,7,13H2,1-2H3;1H/t10-;/m1./s1
InChIKeyYXQNUHFLWQGGDA-HNCPQSOCSA-N
MW259.73 g/mol
LogP2.08
Rot. Bonds4

About ethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride

ethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride (PubChem CID 171212429) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride
PubChem CID171212429
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Nameethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@@H](N)c1ccc(C)cc1O.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-3-16-12(15)7-10(13)9-5-4-8(2)6-11(9)14;/h4-6,10,14H,3,7,13H2,1-2H3;1H/t10-;/m1./s1
InChIKeyYXQNUHFLWQGGDA-HNCPQSOCSA-N
XLogP2.08
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride
CID 171232006
methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride
CID 171246307
2-[(1S)-1,2-diaminoethyl]-5-methylphenol
CID 55278369
2-[(1S)-1-amino-2-hydroxyethyl]-5-methylphenol
CID 55277705
ethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate
CID 171220684
2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride
CID 171212407
2-[(1S)-1-amino-2-methoxyethyl]-5-methylphenol
CID 55293424
methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate
CID 171239593
2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride
CID 171212431
2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride
CID 171212396
methyl (2S)-2-amino-2-(2-hydroxy-4-methylphenyl)acetate;hydrochloride
CID 171212426
2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride
CID 171313260

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride (CID 171212429) is ethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride is CCOC(=O)C[C@@H](N)c1ccc(C)cc1O.Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride?
The InChIKey is YXQNUHFLWQGGDA-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c1-3-16-12(15)7-10(13)9-5-4-8(2)6-11(9)14;/h4-6,10,14H,3,7,13H2,1-2H3;1H/t10-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride?
ethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride has a molecular weight of 259.73 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171212429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).