diethyl 5-(methylamino)benzene-1,3-dicarboxylate

C13H17NO4 — CID 101449112

IUPACdiethyl 5-(methylamino)benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC)cc(C(=O)OCC)c1
InChIInChI=1S/C13H17NO4/c1-4-17-12(15)9-6-10(13(16)18-5-2)8-11(7-9)14-3/h6-8,14H,4-5H2,1-3H3
InChIKeyVPVNDSRDTGYJCG-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.08
Rot. Bonds5

About diethyl 5-(methylamino)benzene-1,3-dicarboxylate

diethyl 5-(methylamino)benzene-1,3-dicarboxylate (PubChem CID 101449112) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is diethyl 5-(methylamino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(methylamino)benzene-1,3-dicarboxylate
PubChem CID101449112
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namediethyl 5-(methylamino)benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC)cc(C(=O)OCC)c1
InChIInChI=1S/C13H17NO4/c1-4-17-12(15)9-6-10(13(16)18-5-2)8-11(7-9)14-3/h6-8,14H,4-5H2,1-3H3
InChIKeyVPVNDSRDTGYJCG-UHFFFAOYSA-N
XLogP2.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(methylamino)azulene-6-carboxylate
CID 102001514
diethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate
CID 60651216
bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 5-(methylamino)benzene-1,3-dicarboxylate
CID 102205051
diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate
CID 59899867
diethyl 5-[(3,5-difluorobenzoyl)amino]benzene-1,3-dicarboxylate
CID 26206675
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-amino-3,5-dihydroxybenzoate
CID 130058658
ethyl 3,4,5-trichlorobenzoate
CID 14692896
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
CID 69129941
ethyl 5-hydrazinylpyridine-3-carboxylate
CID 112757253
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734

Frequently Asked Questions

What is the IUPAC name of diethyl 5-(methylamino)benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-(methylamino)benzene-1,3-dicarboxylate (CID 101449112) is diethyl 5-(methylamino)benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-(methylamino)benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-(methylamino)benzene-1,3-dicarboxylate is CCOC(=O)c1cc(NC)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-(methylamino)benzene-1,3-dicarboxylate?
The InChIKey is VPVNDSRDTGYJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-17-12(15)9-6-10(13(16)18-5-2)8-11(7-9)14-3/h6-8,14H,4-5H2,1-3H3.
What are the key properties of diethyl 5-(methylamino)benzene-1,3-dicarboxylate?
diethyl 5-(methylamino)benzene-1,3-dicarboxylate has a molecular weight of 251.28 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(methylamino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 101449112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).