dimethyl 3-(2-amino-2-oxoethoxy)benzene-1,2-dicarboxylate

C12H13NO6 — CID 130178407

IUPACdimethyl 3-(2-amino-2-oxoethoxy)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(OCC(N)=O)c1C(=O)OC
InChIInChI=1S/C12H13NO6/c1-17-11(15)7-4-3-5-8(19-6-9(13)14)10(7)12(16)18-2/h3-5H,6H2,1-2H3,(H2,13,14)
InChIKeyXEOURCCWTRGAJK-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.12
Rot. Bonds5

About dimethyl 3-(2-amino-2-oxoethoxy)benzene-1,2-dicarboxylate

dimethyl 3-(2-amino-2-oxoethoxy)benzene-1,2-dicarboxylate (PubChem CID 130178407) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is dimethyl 3-(2-amino-2-oxoethoxy)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-amino-2-oxoethoxy)benzene-1,2-dicarboxylate
PubChem CID130178407
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Namedimethyl 3-(2-amino-2-oxoethoxy)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(OCC(N)=O)c1C(=O)OC
InChIInChI=1S/C12H13NO6/c1-17-11(15)7-4-3-5-8(19-6-9(13)14)10(7)12(16)18-2/h3-5H,6H2,1-2H3,(H2,13,14)
InChIKeyXEOURCCWTRGAJK-UHFFFAOYSA-N
XLogP0.12
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 3-(2-oxodecoxy)benzene-1,2-dicarboxylate
CID 149165103
methyl 2-(2-amino-2-oxoethoxy)-4-methylbenzoate
CID 145310758
dimethyl 3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethoxy]benzene-1,2-dicarboxylate
CID 155982391
dimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate
CID 66906596
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 2-amino-6-(3-amino-3-oxopropoxy)benzoate
CID 107341796
dimethyl 3-[[4-(hydroxymethyl)phenyl]methoxy]benzene-1,2-dicarboxylate;3-[[4-(hydroxymethyl)phenyl]methoxy]phthalic acid
CID 67336513
methyl 2-amino-6-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoate
CID 107341978
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
dimethyl 3-[(3-chloro-1-benzothiophen-2-yl)methoxy]benzene-1,2-dicarboxylate
CID 66906475
methyl 2-amino-6-(2-oxo-2-propan-2-yloxyethoxy)benzoate
CID 107341945
2-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]acetamide
CID 24699457

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-amino-2-oxoethoxy)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(2-amino-2-oxoethoxy)benzene-1,2-dicarboxylate (CID 130178407) is dimethyl 3-(2-amino-2-oxoethoxy)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-amino-2-oxoethoxy)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-amino-2-oxoethoxy)benzene-1,2-dicarboxylate is COC(=O)c1cccc(OCC(N)=O)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(2-amino-2-oxoethoxy)benzene-1,2-dicarboxylate?
The InChIKey is XEOURCCWTRGAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-17-11(15)7-4-3-5-8(19-6-9(13)14)10(7)12(16)18-2/h3-5H,6H2,1-2H3,(H2,13,14).
What are the key properties of dimethyl 3-(2-amino-2-oxoethoxy)benzene-1,2-dicarboxylate?
dimethyl 3-(2-amino-2-oxoethoxy)benzene-1,2-dicarboxylate has a molecular weight of 267.24 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-amino-2-oxoethoxy)benzene-1,2-dicarboxylate is sourced from PubChem (CID 130178407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).