methyl 3-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate

C14H19N3O3 — CID 115935018

IUPACmethyl 3-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate
SMILESCOC(=O)c1cccc(N)c1N1CCNC(=O)C1(C)C
InChIInChI=1S/C14H19N3O3/c1-14(2)13(19)16-7-8-17(14)11-9(12(18)20-3)5-4-6-10(11)15/h4-6H,7-8,15H2,1-3H3,(H,16,19)
InChIKeyCJALZQDYFOBCQF-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.77
Rot. Bonds2

About methyl 3-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate

methyl 3-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate (PubChem CID 115935018) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 3-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate
PubChem CID115935018
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Namemethyl 3-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate
SMILESCOC(=O)c1cccc(N)c1N1CCNC(=O)C1(C)C
InChIInChI=1S/C14H19N3O3/c1-14(2)13(19)16-7-8-17(14)11-9(12(18)20-3)5-4-6-10(11)15/h4-6H,7-8,15H2,1-3H3,(H,16,19)
InChIKeyCJALZQDYFOBCQF-UHFFFAOYSA-N
XLogP0.77
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate?
The IUPAC name of methyl 3-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate (CID 115935018) is methyl 3-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 3-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate?
The canonical SMILES for methyl 3-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate is COC(=O)c1cccc(N)c1N1CCNC(=O)C1(C)C.
What is the InChIKey of methyl 3-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate?
The InChIKey is CJALZQDYFOBCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-14(2)13(19)16-7-8-17(14)11-9(12(18)20-3)5-4-6-10(11)15/h4-6H,7-8,15H2,1-3H3,(H,16,19).
What are the key properties of methyl 3-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate?
methyl 3-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate has a molecular weight of 277.32 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate is sourced from PubChem (CID 115935018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).