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

C15H19NO5 — CID 694694

IUPACdimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CC(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C15H19NO5/c1-9(2)5-13(17)16-12-7-10(14(18)20-3)6-11(8-12)15(19)21-4/h6-9H,5H2,1-4H3,(H,16,17)
InChIKeyGCFIDRQGEODJGC-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.24
Rot. Bonds5

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

dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate (PubChem CID 694694) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate
PubChem CID694694
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Namedimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CC(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C15H19NO5/c1-9(2)5-13(17)16-12-7-10(14(18)20-3)6-11(8-12)15(19)21-4/h6-9H,5H2,1-4H3,(H,16,17)
InChIKeyGCFIDRQGEODJGC-UHFFFAOYSA-N
XLogP2.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate
CID 61254635
dimethyl 5-(3-methylbutanoylcarbamothioylamino)benzene-1,3-dicarboxylate
CID 4941797
methyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]benzoate
CID 17194141
dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7782389
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate
CID 71122038
dimethyl 5-[[2-(dimethylamino)acetyl]amino]benzene-1,3-dicarboxylate
CID 17376207
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
methyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate
CID 54816789
dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate
CID 668857
N-(3,5-difluorophenyl)-3-methylbutanamide
CID 2987889
dimethyl 5-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 1017629

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate (CID 694694) is dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CC(C)C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate?
The InChIKey is GCFIDRQGEODJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-9(2)5-13(17)16-12-7-10(14(18)20-3)6-11(8-12)15(19)21-4/h6-9H,5H2,1-4H3,(H,16,17).
What are the key properties of dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate?
dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate has a molecular weight of 293.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 694694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).