ethyl 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoate

C12H17NO4 — CID 107707487

IUPACethyl 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoate
SMILESCCOC(=O)C(C)(NC)c1cc(O)cc(O)c1
InChIInChI=1S/C12H17NO4/c1-4-17-11(16)12(2,13-3)8-5-9(14)7-10(15)6-8/h5-7,13-15H,4H2,1-3H3
InChIKeyZFXCBCSXPKXNHH-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.10
Rot. Bonds4

About ethyl 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoate

ethyl 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoate (PubChem CID 107707487) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoate
PubChem CID107707487
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoate
SMILESCCOC(=O)C(C)(NC)c1cc(O)cc(O)c1
InChIInChI=1S/C12H17NO4/c1-4-17-11(16)12(2,13-3)8-5-9(14)7-10(15)6-8/h5-7,13-15H,4H2,1-3H3
InChIKeyZFXCBCSXPKXNHH-UHFFFAOYSA-N
XLogP1.10
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dihydroxyphenyl)-2-(ethylamino)propanamide
CID 107707485
ethyl 2-[2-(dimethylamino)ethylamino]-2-(3-hydroxyphenyl)propanoate
CID 61001416
ethyl 2-(2-chlorophenyl)-2-(methylamino)propanoate
CID 60788388
ethyl 2-(ethylamino)-2-(3-methylphenyl)propanoate
CID 61309873
ethyl 2-[2-(dimethylamino)ethylamino]-2-(4-hydroxyphenyl)propanoate
CID 61001287
ethyl 2-(methylamino)-2-pyridin-2-ylpropanoate
CID 60788232
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2-(3-hydroxyphenyl)-2-methylbutanoate
CID 19091445
ethyl 2-(5-fluoro-2-pyridinyl)-2-(methylamino)propanoate
CID 83119923
ethyl 2-(3,5-dihydroxyanilino)acetate
CID 165356173
ethyl 2-(propylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
CID 60796515
ethyl 2-(3,4-dimethylphenyl)-2-(propan-2-ylamino)propanoate
CID 60788348

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoate?
The IUPAC name of ethyl 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoate (CID 107707487) is ethyl 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoate.
What is the SMILES notation for ethyl 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoate?
The canonical SMILES for ethyl 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoate is CCOC(=O)C(C)(NC)c1cc(O)cc(O)c1.
What is the InChIKey of ethyl 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoate?
The InChIKey is ZFXCBCSXPKXNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-17-11(16)12(2,13-3)8-5-9(14)7-10(15)6-8/h5-7,13-15H,4H2,1-3H3.
What are the key properties of ethyl 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoate?
ethyl 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoate has a molecular weight of 239.27 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dihydroxyphenyl)-2-(methylamino)propanoate is sourced from PubChem (CID 107707487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).