methyl 3-[[3-(4-formylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate

C16H19N3O5 — CID 108944799

IUPACmethyl 3-[[3-(4-formylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(=O)N2CCN(C=O)CC2)c1
InChIInChI=1S/C16H19N3O5/c1-24-16(23)12-3-2-4-13(9-12)17-14(21)10-15(22)19-7-5-18(11-20)6-8-19/h2-4,9,11H,5-8,10H2,1H3,(H,17,21)
InChIKeyBBXCHNAOXQTGFZ-UHFFFAOYSA-N
MW333.34 g/mol
LogP0.10
Rot. Bonds5

About methyl 3-[[3-(4-formylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate

methyl 3-[[3-(4-formylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate (PubChem CID 108944799) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl 3-[[3-(4-formylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-formylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
PubChem CID108944799
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Namemethyl 3-[[3-(4-formylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(=O)N2CCN(C=O)CC2)c1
InChIInChI=1S/C16H19N3O5/c1-24-16(23)12-3-2-4-13(9-12)17-14(21)10-15(22)19-7-5-18(11-20)6-8-19/h2-4,9,11H,5-8,10H2,1H3,(H,17,21)
InChIKeyBBXCHNAOXQTGFZ-UHFFFAOYSA-N
XLogP0.10
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[[3-(4-formylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[3-(4-formylpiperazin-1-yl)propanoylamino]benzoate
CID 109018056
methyl 3-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108952168
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
N-(4-ethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944755
N-(3-acetylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949450
N-(3-acetylphenyl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942443
N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944764
methyl 3-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109208822
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-[[6-(4-formylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109345821
methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853
methyl 3-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109367543

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-formylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(4-formylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate (CID 108944799) is methyl 3-[[3-(4-formylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(4-formylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(4-formylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CC(=O)N2CCN(C=O)CC2)c1.
What is the InChIKey of methyl 3-[[3-(4-formylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate?
The InChIKey is BBXCHNAOXQTGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-24-16(23)12-3-2-4-13(9-12)17-14(21)10-15(22)19-7-5-18(11-20)6-8-19/h2-4,9,11H,5-8,10H2,1H3,(H,17,21).
What are the key properties of methyl 3-[[3-(4-formylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate?
methyl 3-[[3-(4-formylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate has a molecular weight of 333.34 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(4-formylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108944799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).