ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate

C12H17NO4 — CID 171212314

IUPACethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@@H](N)c1cccc(OC)c1O
InChIInChI=1S/C12H17NO4/c1-3-17-11(14)7-9(13)8-5-4-6-10(16-2)12(8)15/h4-6,9,15H,3,7,13H2,1-2H3/t9-/m1/s1
InChIKeyPZQRHWZLHXVKHH-SECBINFHSA-N
MW239.27 g/mol
LogP1.35
Rot. Bonds5

About ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate

ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate (PubChem CID 171212314) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate
PubChem CID171212314
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@@H](N)c1cccc(OC)c1O
InChIInChI=1S/C12H17NO4/c1-3-17-11(14)7-9(13)8-5-4-6-10(16-2)12(8)15/h4-6,9,15H,3,7,13H2,1-2H3/t9-/m1/s1
InChIKeyPZQRHWZLHXVKHH-SECBINFHSA-N
XLogP1.35
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.35
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

methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 171243705
3-amino-3-(2-hydroxy-3-methoxyphenyl)propanamide
CID 170875664
ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
CID 171220006
ethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate
CID 171225305
chloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate
CID 142920722
2-[(1R)-1-aminobutyl]-6-methoxyphenol
CID 171212277
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171243721
2-[(1R)-1-amino-2-hydroxyethyl]-6-methoxyphenol;hydrochloride
CID 171231915
2-[(1S)-1-amino-2-hydroxyethyl]-6-methoxyphenol;hydrochloride
CID 171212313
ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171865973
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)propanoate
CID 171212910
methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate
CID 7175981

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate?
The IUPAC name of ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate (CID 171212314) is ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate is CCOC(=O)C[C@@H](N)c1cccc(OC)c1O.
What is the InChIKey of ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate?
The InChIKey is PZQRHWZLHXVKHH-SECBINFHSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-17-11(14)7-9(13)8-5-4-6-10(16-2)12(8)15/h4-6,9,15H,3,7,13H2,1-2H3/t9-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate?
ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate has a molecular weight of 239.27 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate is sourced from PubChem (CID 171212314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).