methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride

C10H14ClNO4 — CID 171246307

IUPACmethyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1ccc(O)cc1O.Cl
InChIInChI=1S/C10H13NO4.ClH/c1-15-10(14)5-8(11)7-3-2-6(12)4-9(7)13;/h2-4,8,12-13H,5,11H2,1H3;1H/t8-;/m1./s1
InChIKeyWFMRCSZOTFWQCT-DDWIOCJRSA-N
MW247.68 g/mol
LogP1.08
Rot. Bonds3

About methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride

methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride (PubChem CID 171246307) has the molecular formula C10H14ClNO4 and a molecular weight of 247.68 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride
PubChem CID171246307
Molecular FormulaC10H14ClNO4
Molecular Weight247.68 g/mol
Exact Mass247.06
IUPAC Namemethyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1ccc(O)cc1O.Cl
InChIInChI=1S/C10H13NO4.ClH/c1-15-10(14)5-8(11)7-3-2-6(12)4-9(7)13;/h2-4,8,12-13H,5,11H2,1H3;1H/t8-;/m1./s1
InChIKeyWFMRCSZOTFWQCT-DDWIOCJRSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate
CID 171239593
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180
ethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride
CID 171212429
4-[(1S)-1-aminopropyl]benzene-1,3-diol;hydrochloride
CID 171219642
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
ethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate
CID 171220684
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride
CID 171243020
methyl (3S)-3-amino-3-(3,4-dichloro-2-hydroxyphenyl)propanoate;hydrochloride
CID 171253992
methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate;hydrochloride
CID 171245409
methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
CID 171254310
methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171251345

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride (CID 171246307) is methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride is COC(=O)C[C@@H](N)c1ccc(O)cc1O.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride?
The InChIKey is WFMRCSZOTFWQCT-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H13NO4.ClH/c1-15-10(14)5-8(11)7-3-2-6(12)4-9(7)13;/h2-4,8,12-13H,5,11H2,1H3;1H/t8-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride?
methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride has a molecular weight of 247.68 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171246307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).