dimethyl 3-(acetamidomethyl)benzene-1,2-dicarboxylate

C13H15NO5 — CID 21040132

IUPACdimethyl 3-(acetamidomethyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(CNC(C)=O)c1C(=O)OC
InChIInChI=1S/C13H15NO5/c1-8(15)14-7-9-5-4-6-10(12(16)18-2)11(9)13(17)19-3/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyBPKVFNDBTJICAY-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.90
Rot. Bonds4

About dimethyl 3-(acetamidomethyl)benzene-1,2-dicarboxylate

dimethyl 3-(acetamidomethyl)benzene-1,2-dicarboxylate (PubChem CID 21040132) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is dimethyl 3-(acetamidomethyl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(acetamidomethyl)benzene-1,2-dicarboxylate
PubChem CID21040132
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Namedimethyl 3-(acetamidomethyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(CNC(C)=O)c1C(=O)OC
InChIInChI=1S/C13H15NO5/c1-8(15)14-7-9-5-4-6-10(12(16)18-2)11(9)13(17)19-3/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyBPKVFNDBTJICAY-UHFFFAOYSA-N
XLogP0.90
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 3-(oxiran-2-ylmethyl)benzene-1,2-dicarboxylate
CID 87081717
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
diethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate
CID 155452030
dimethyl 3-trimethylsilylbenzene-1,2-dicarboxylate
CID 24938477
ethane;N-[(2-ethylphenyl)methyl]acetamide
CID 142489172
methyl 2-hydroxy-3-(hydroxymethyl)benzoate
CID 54246985
methyl 3-(acetamidomethyl)benzoate
CID 20717921
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
N-[[2-(sulfanylmethyl)phenyl]methyl]acetamide
CID 145293797
N-[(2-bromophenyl)methyl]acetamide
CID 2824953
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(acetamidomethyl)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(acetamidomethyl)benzene-1,2-dicarboxylate (CID 21040132) is dimethyl 3-(acetamidomethyl)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(acetamidomethyl)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(acetamidomethyl)benzene-1,2-dicarboxylate is COC(=O)c1cccc(CNC(C)=O)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(acetamidomethyl)benzene-1,2-dicarboxylate?
The InChIKey is BPKVFNDBTJICAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-8(15)14-7-9-5-4-6-10(12(16)18-2)11(9)13(17)19-3/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of dimethyl 3-(acetamidomethyl)benzene-1,2-dicarboxylate?
dimethyl 3-(acetamidomethyl)benzene-1,2-dicarboxylate has a molecular weight of 265.26 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(acetamidomethyl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 21040132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).