methyl 5-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate

C14H19N3O3 — CID 63601599

IUPACmethyl 5-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate
SMILESCOC(=O)c1cc(N)ccc1N1CCNC(=O)C1(C)C
InChIInChI=1S/C14H19N3O3/c1-14(2)13(19)16-6-7-17(14)11-5-4-9(15)8-10(11)12(18)20-3/h4-5,8H,6-7,15H2,1-3H3,(H,16,19)
InChIKeyMSFNLUQBLMIJKC-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.77
Rot. Bonds2

About methyl 5-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate

methyl 5-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate (PubChem CID 63601599) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 5-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate
PubChem CID63601599
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Namemethyl 5-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate
SMILESCOC(=O)c1cc(N)ccc1N1CCNC(=O)C1(C)C
InChIInChI=1S/C14H19N3O3/c1-14(2)13(19)16-6-7-17(14)11-5-4-9(15)8-10(11)12(18)20-3/h4-5,8H,6-7,15H2,1-3H3,(H,16,19)
InChIKeyMSFNLUQBLMIJKC-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-oxopiperazin-1-yl)benzoate
CID 115935018
2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzoic acid
CID 63605930
methyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate
CID 63000471
methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932235
2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-fluorobenzenecarbothioamide
CID 55233106
4-(2-amino-5-chlorophenyl)-3,3-dimethylpiperazin-2-one
CID 113315772
4-(2-acetyl-5-bromophenyl)-3,3-dimethylpiperazin-2-one
CID 82966740
2-(2,2-dimethyl-3-oxopiperazin-1-yl)-5-methylbenzaldehyde
CID 114054221
methyl 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]benzoate
CID 82969587
methyl 5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 103355097
4-(6-amino-1,3-benzoxazol-2-yl)-3,3-dimethylpiperazin-2-one
CID 79892653
4-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3,3-dimethylpiperazin-2-one
CID 78946531

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate?
The IUPAC name of methyl 5-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate (CID 63601599) is methyl 5-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 5-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate?
The canonical SMILES for methyl 5-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate is COC(=O)c1cc(N)ccc1N1CCNC(=O)C1(C)C.
What is the InChIKey of methyl 5-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate?
The InChIKey is MSFNLUQBLMIJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-14(2)13(19)16-6-7-17(14)11-5-4-9(15)8-10(11)12(18)20-3/h4-5,8H,6-7,15H2,1-3H3,(H,16,19).
What are the key properties of methyl 5-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate?
methyl 5-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 5-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate is sourced from PubChem (CID 63601599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).