methyl 2-amino-3-piperazin-1-ylbenzoate

C12H17N3O2 — CID 176889700

IUPACmethyl 2-amino-3-piperazin-1-ylbenzoate
SMILESCOC(=O)c1cccc(N2CCNCC2)c1N
InChIInChI=1S/C12H17N3O2/c1-17-12(16)9-3-2-4-10(11(9)13)15-7-5-14-6-8-15/h2-4,14H,5-8,13H2,1H3
InChIKeyHWGXXWWNQDYDGK-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.47
Rot. Bonds2

About methyl 2-amino-3-piperazin-1-ylbenzoate

methyl 2-amino-3-piperazin-1-ylbenzoate (PubChem CID 176889700) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is methyl 2-amino-3-piperazin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-piperazin-1-ylbenzoate
PubChem CID176889700
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Namemethyl 2-amino-3-piperazin-1-ylbenzoate
SMILESCOC(=O)c1cccc(N2CCNCC2)c1N
InChIInChI=1S/C12H17N3O2/c1-17-12(16)9-3-2-4-10(11(9)13)15-7-5-14-6-8-15/h2-4,14H,5-8,13H2,1H3
InChIKeyHWGXXWWNQDYDGK-UHFFFAOYSA-N
XLogP0.47
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.47
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

4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid
CID 176889718
methyl 2-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 113332380
methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate
CID 170180022
methyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 115546019
methyl 2-nitro-3-piperazin-1-ylbenzoate
CID 176889711
methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate
CID 113332952
methyl 2-amino-3-(4-ethylazepan-1-yl)benzoate
CID 115546284
methyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891836
ethyl 2-amino-3-(5-oxo-1,4-diazepan-1-yl)benzoate
CID 115546025
ethyl 2-amino-3-(azocan-1-yl)benzoate
CID 115544638
methyl 2-amino-3-(2-ethylmorpholin-4-yl)benzoate
CID 113332612
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-piperazin-1-ylbenzoate?
The IUPAC name of methyl 2-amino-3-piperazin-1-ylbenzoate (CID 176889700) is methyl 2-amino-3-piperazin-1-ylbenzoate.
What is the SMILES notation for methyl 2-amino-3-piperazin-1-ylbenzoate?
The canonical SMILES for methyl 2-amino-3-piperazin-1-ylbenzoate is COC(=O)c1cccc(N2CCNCC2)c1N.
What is the InChIKey of methyl 2-amino-3-piperazin-1-ylbenzoate?
The InChIKey is HWGXXWWNQDYDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-17-12(16)9-3-2-4-10(11(9)13)15-7-5-14-6-8-15/h2-4,14H,5-8,13H2,1H3.
What are the key properties of methyl 2-amino-3-piperazin-1-ylbenzoate?
methyl 2-amino-3-piperazin-1-ylbenzoate has a molecular weight of 235.29 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-piperazin-1-ylbenzoate is sourced from PubChem (CID 176889700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).