methyl 2-[(3,4-dihydroxyphenyl)methylamino]-2-methylpropanoate

C12H17NO4 — CID 43725940

IUPACmethyl 2-[(3,4-dihydroxyphenyl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCc1ccc(O)c(O)c1
InChIInChI=1S/C12H17NO4/c1-12(2,11(16)17-3)13-7-8-4-5-9(14)10(15)6-8/h4-6,13-15H,7H2,1-3H3
InChIKeyCDSJMEQJHOGMGD-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.14
Rot. Bonds4

About methyl 2-[(3,4-dihydroxyphenyl)methylamino]-2-methylpropanoate

methyl 2-[(3,4-dihydroxyphenyl)methylamino]-2-methylpropanoate (PubChem CID 43725940) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 2-[(3,4-dihydroxyphenyl)methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(3,4-dihydroxyphenyl)methylamino]-2-methylpropanoate
PubChem CID43725940
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl 2-[(3,4-dihydroxyphenyl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCc1ccc(O)c(O)c1
InChIInChI=1S/C12H17NO4/c1-12(2,11(16)17-3)13-7-8-4-5-9(14)10(15)6-8/h4-6,13-15H,7H2,1-3H3
InChIKeyCDSJMEQJHOGMGD-UHFFFAOYSA-N
XLogP1.14
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 ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(benzylamino)-2-methylpropanoate
CID 12707382
methyl 2-[(4-carbamoylphenyl)methylamino]-2-methylpropanoate
CID 43787220
methyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropanoate
CID 43726101
methyl 2-methyl-2-[[4-(methylcarbamoyl)phenyl]methylamino]propanoate
CID 54888825
methyl 2-[(4-ethoxy-3-fluorophenyl)methylamino]-2-methylpropanoate
CID 115128433
4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzene-1,2-diol
CID 28724969
N-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethylpropanamide
CID 67129617
methyl 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]-2-methylpropanoate
CID 61103428
methyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 141406892
methyl 2-(furan-3-ylmethylamino)-2-methylpropanoate
CID 63204726
4-(methylaminomethyl)benzene-1,2-diol
CID 14515287
methyl 2-[(2-ethylphenyl)methylamino]-2-methylpropanoate
CID 62391585

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-dihydroxyphenyl)methylamino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(3,4-dihydroxyphenyl)methylamino]-2-methylpropanoate (CID 43725940) is methyl 2-[(3,4-dihydroxyphenyl)methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(3,4-dihydroxyphenyl)methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(3,4-dihydroxyphenyl)methylamino]-2-methylpropanoate is COC(=O)C(C)(C)NCc1ccc(O)c(O)c1.
What is the InChIKey of methyl 2-[(3,4-dihydroxyphenyl)methylamino]-2-methylpropanoate?
The InChIKey is CDSJMEQJHOGMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(2,11(16)17-3)13-7-8-4-5-9(14)10(15)6-8/h4-6,13-15H,7H2,1-3H3.
What are the key properties of methyl 2-[(3,4-dihydroxyphenyl)methylamino]-2-methylpropanoate?
methyl 2-[(3,4-dihydroxyphenyl)methylamino]-2-methylpropanoate has a molecular weight of 239.27 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-dihydroxyphenyl)methylamino]-2-methylpropanoate is sourced from PubChem (CID 43725940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).