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'}

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Related Compounds

methyl 3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoate
CID 115935223
4-(2-amino-6-methylphenyl)-3,3-dimethylpiperazin-2-one
CID 113333770
methyl 5-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate
CID 63601599
methyl 3-amino-2-morpholin-4-ylbenzoate
CID 112577589
methyl 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]benzoate
CID 82969587
4-(3-amino-6-methoxy-2-pyridinyl)-3,3-dimethylpiperazin-2-one
CID 113286554
3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzamide
CID 115935224
methyl 3-amino-2-(2-methylimidazol-1-yl)benzoate
CID 112579438
methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate
CID 115934046
4-(3-amino-2-nitrophenyl)-3,3-dimethylpiperazin-2-one
CID 80834606
methyl 3-amino-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzoate
CID 115935418
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384

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).