ethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate

C13H17N3O3 — CID 82784881

IUPACethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N)c(N2CCNC(=O)C2)c1
InChIInChI=1S/C13H17N3O3/c1-2-19-13(18)9-3-4-10(14)11(7-9)16-6-5-15-12(17)8-16/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,17)
InChIKeyUREQSQZJLJZGPE-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.38
Rot. Bonds3

About ethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate

ethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate (PubChem CID 82784881) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is ethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate
PubChem CID82784881
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Nameethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N)c(N2CCNC(=O)C2)c1
InChIInChI=1S/C13H17N3O3/c1-2-19-13(18)9-3-4-10(14)11(7-9)16-6-5-15-12(17)8-16/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,17)
InChIKeyUREQSQZJLJZGPE-UHFFFAOYSA-N
XLogP0.38
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891843
ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate
CID 82785705
ethyl 4-amino-3-thiomorpholin-4-ylbenzoate
CID 82791433
ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate
CID 82775125
ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate
CID 82796275
ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 82777267
ethyl 4-amino-3-[4-(dimethylamino)piperidin-1-yl]benzoate
CID 82777264
ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458181
ethyl 3-methyl-4-(3-oxopyrrolidin-1-yl)benzoate
CID 67937108
ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate
CID 18125623
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 2-amino-3-(5-oxo-1,4-diazepan-1-yl)benzoate
CID 115546025

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate?
The IUPAC name of ethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate (CID 82784881) is ethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate?
The canonical SMILES for ethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate is CCOC(=O)c1ccc(N)c(N2CCNC(=O)C2)c1.
What is the InChIKey of ethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate?
The InChIKey is UREQSQZJLJZGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-19-13(18)9-3-4-10(14)11(7-9)16-6-5-15-12(17)8-16/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,17).
What are the key properties of ethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate?
ethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate has a molecular weight of 263.30 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate is sourced from PubChem (CID 82784881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).