dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate

C11H13NO5 — CID 58723142

IUPACdimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NCO)cc(C(=O)OC)c1
InChIInChI=1S/C11H13NO5/c1-16-10(14)7-3-8(11(15)17-2)5-9(4-7)12-6-13/h3-5,12-13H,6H2,1-2H3
InChIKeyAGRFRNWACMABKA-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.62
Rot. Bonds4

About dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate

dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate (PubChem CID 58723142) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate
PubChem CID58723142
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Namedimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NCO)cc(C(=O)OC)c1
InChIInChI=1S/C11H13NO5/c1-16-10(14)7-3-8(11(15)17-2)5-9(4-7)12-6-13/h3-5,12-13H,6H2,1-2H3
InChIKeyAGRFRNWACMABKA-UHFFFAOYSA-N
XLogP0.62
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-(propylamino)benzene-1,3-dicarboxylate
CID 63091629
dimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate
CID 117097398
dimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate
CID 117097341
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
methyl 3-(ethylamino)-5-methylbenzoate
CID 58789800
dimethyl 5-(dimethylsulfamoylmethylamino)benzene-1,3-dicarboxylate
CID 170993543
dimethyl 5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzene-1,3-dicarboxylate
CID 36585588
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
dimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate
CID 83084846
dimethyl 5-[(5-chlorothiophen-2-yl)methylamino]benzene-1,3-dicarboxylate
CID 78822309
dimethyl 5-(2-decyltetradecylamino)benzene-1,3-dicarboxylate
CID 152605535
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate (CID 58723142) is dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate is COC(=O)c1cc(NCO)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate?
The InChIKey is AGRFRNWACMABKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-16-10(14)7-3-8(11(15)17-2)5-9(4-7)12-6-13/h3-5,12-13H,6H2,1-2H3.
What are the key properties of dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate?
dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate has a molecular weight of 239.23 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 58723142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).