dimethyl 5-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate

C17H22N2O6 — CID 18292355

IUPACdimethyl 5-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CN2CCC(O)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C17H22N2O6/c1-24-16(22)11-7-12(17(23)25-2)9-13(8-11)18-15(21)10-19-5-3-14(20)4-6-19/h7-9,14,20H,3-6,10H2,1-2H3,(H,18,21)
InChIKeyXETKYTYDTFVIDZ-UHFFFAOYSA-N
MW350.37 g/mol
LogP0.65
Rot. Bonds5

About dimethyl 5-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 18292355) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is dimethyl 5-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID18292355
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Namedimethyl 5-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CN2CCC(O)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C17H22N2O6/c1-24-16(22)11-7-12(17(23)25-2)9-13(8-11)18-15(21)10-19-5-3-14(20)4-6-19/h7-9,14,20H,3-6,10H2,1-2H3,(H,18,21)
InChIKeyXETKYTYDTFVIDZ-UHFFFAOYSA-N
XLogP0.65
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 5-[[2-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 43062015
dimethyl 5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 8904739
dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 22198635
dimethyl 5-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 8898990
2-(4-hydroxypiperidin-1-yl)-N-(4-methoxyphenyl)acetamide
CID 51171901
2-(4-hydroxypiperidin-1-yl)-N-phenylacetamide
CID 39902294
dimethyl 5-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 22195741
methyl 3-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]carbamoyl]benzoate
CID 55761750
methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
CID 558416
2-(4-hydroxypiperidin-1-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 39902284
dimethyl 5-[[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 8759020
2-(4-hydroxypiperidin-1-yl)-N-(2,4,6-triiodophenyl)acetamide
CID 60641561

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate (CID 18292355) is dimethyl 5-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CN2CCC(O)CC2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is XETKYTYDTFVIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-24-16(22)11-7-12(17(23)25-2)9-13(8-11)18-15(21)10-19-5-3-14(20)4-6-19/h7-9,14,20H,3-6,10H2,1-2H3,(H,18,21).
What are the key properties of dimethyl 5-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 350.37 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 18292355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).