methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride

C11H16ClNO4 — CID 171243705

IUPACmethyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1cccc(OC)c1O.Cl
InChIInChI=1S/C11H15NO4.ClH/c1-15-9-5-3-4-7(11(9)14)8(12)6-10(13)16-2;/h3-5,8,14H,6,12H2,1-2H3;1H/t8-;/m0./s1
InChIKeyXJNDWEDYYJAQQR-QRPNPIFTSA-N
MW261.71 g/mol
LogP1.39
Rot. Bonds4

About methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride

methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride (PubChem CID 171243705) has the molecular formula C11H16ClNO4 and a molecular weight of 261.71 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
PubChem CID171243705
Molecular FormulaC11H16ClNO4
Molecular Weight261.71 g/mol
Exact Mass261.08
IUPAC Namemethyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1cccc(OC)c1O.Cl
InChIInChI=1S/C11H15NO4.ClH/c1-15-9-5-3-4-7(11(9)14)8(12)6-10(13)16-2;/h3-5,8,14H,6,12H2,1-2H3;1H/t8-;/m0./s1
InChIKeyXJNDWEDYYJAQQR-QRPNPIFTSA-N
XLogP1.39
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171212314
3-amino-3-(2-hydroxy-3-methoxyphenyl)propanamide
CID 170875664
methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate
CID 7175981
2-[(1R)-1-amino-2-hydroxyethyl]-6-methoxyphenol;hydrochloride
CID 171231915
2-[(1S)-1-amino-2-hydroxyethyl]-6-methoxyphenol;hydrochloride
CID 171212313
methyl (3R)-3-amino-3-(3-cyano-2-hydroxyphenyl)propanoate;hydrochloride
CID 171259234
ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
CID 171220006
2-[(1S)-1-amino-3-hydroxypropyl]-6-methoxyphenol;hydrochloride
CID 171231919
methyl (3R)-3-amino-3-(2-fluoro-6-methoxyphenyl)propanoate
CID 171249964
methyl 3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 2945069
methyl (3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 171245129
methyl (3R)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171249783

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride (CID 171243705) is methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride is COC(=O)C[C@H](N)c1cccc(OC)c1O.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride?
The InChIKey is XJNDWEDYYJAQQR-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H15NO4.ClH/c1-15-9-5-3-4-7(11(9)14)8(12)6-10(13)16-2;/h3-5,8,14H,6,12H2,1-2H3;1H/t8-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride?
methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride has a molecular weight of 261.71 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171243705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).