dimethyl 5-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzene-1,3-dicarboxylate

C16H20N3O6+ — CID 6956121

IUPACdimethyl 5-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C[C@H]2[NH2+]CCNC2=O)cc(C(=O)OC)c1
InChIInChI=1S/C16H19N3O6/c1-24-15(22)9-5-10(16(23)25-2)7-11(6-9)19-13(20)8-12-14(21)18-4-3-17-12/h5-7,12,17H,3-4,8H2,1-2H3,(H,18,21)(H,19,20)/p+1/t12-/m1/s1
InChIKeyMWZVTOKAWMAQFT-GFCCVEGCSA-O
MW350.35 g/mol
LogP-1.35
Rot. Bonds5

About dimethyl 5-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 6956121) has the molecular formula C16H20N3O6+ and a molecular weight of 350.35 g/mol. Its IUPAC name is dimethyl 5-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID6956121
Molecular FormulaC16H20N3O6+
Molecular Weight350.35 g/mol
Exact Mass350.13
IUPAC Namedimethyl 5-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C[C@H]2[NH2+]CCNC2=O)cc(C(=O)OC)c1
InChIInChI=1S/C16H19N3O6/c1-24-15(22)9-5-10(16(23)25-2)7-11(6-9)19-13(20)8-12-14(21)18-4-3-17-12/h5-7,12,17H,3-4,8H2,1-2H3,(H,18,21)(H,19,20)/p+1/t12-/m1/s1
InChIKeyMWZVTOKAWMAQFT-GFCCVEGCSA-O
XLogP-1.35
TPSA127.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze dimethyl 5-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzene-1,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate
CID 6923407
N-(4-fluorophenyl)-2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetamide
CID 6956092
N-(4-chlorophenyl)-2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetamide
CID 7325308
N-[4-(difluoromethoxy)phenyl]-2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetamide
CID 7273609
dimethyl 5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119673725
dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate
CID 46798654
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
dimethyl 5-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 120616457
dimethyl 5-[[2-[(2R,4aR,8aR)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 124833319
dimethyl 5-[[2-[(2R,4aS,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 26183339
dimethyl 5-[[2-[(2R,4aS,8aS)-1-(ethylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 124678212
dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate
CID 694694

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzene-1,3-dicarboxylate (CID 6956121) is dimethyl 5-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)C[C@H]2[NH2+]CCNC2=O)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is MWZVTOKAWMAQFT-GFCCVEGCSA-O. The full InChI is InChI=1S/C16H19N3O6/c1-24-15(22)9-5-10(16(23)25-2)7-11(6-9)19-13(20)8-12-14(21)18-4-3-17-12/h5-7,12,17H,3-4,8H2,1-2H3,(H,18,21)(H,19,20)/p+1/t12-/m1/s1.
What are the key properties of dimethyl 5-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 350.35 g/mol, XLogP of -1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 6956121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).