methyl 2-amino-6-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoate

C14H17N3O4 — CID 104825061

IUPACmethyl 2-amino-6-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CN1CC(=O)N(C)CC1=O
InChIInChI=1S/C14H17N3O4/c1-16-7-12(19)17(8-11(16)18)6-9-4-3-5-10(15)13(9)14(20)21-2/h3-5H,6-8,15H2,1-2H3
InChIKeyCRTACMPIBHSROK-UHFFFAOYSA-N
MW291.31 g/mol
LogP-0.14
Rot. Bonds3

About methyl 2-amino-6-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoate

methyl 2-amino-6-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoate (PubChem CID 104825061) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is methyl 2-amino-6-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoate
PubChem CID104825061
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Namemethyl 2-amino-6-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CN1CC(=O)N(C)CC1=O
InChIInChI=1S/C14H17N3O4/c1-16-7-12(19)17(8-11(16)18)6-9-4-3-5-10(15)13(9)14(20)21-2/h3-5H,6-8,15H2,1-2H3
InChIKeyCRTACMPIBHSROK-UHFFFAOYSA-N
XLogP-0.14
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-amino-6-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoate (CID 104825061) is methyl 2-amino-6-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-amino-6-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-amino-6-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoate is COC(=O)c1c(N)cccc1CN1CC(=O)N(C)CC1=O.
What is the InChIKey of methyl 2-amino-6-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoate?
The InChIKey is CRTACMPIBHSROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-16-7-12(19)17(8-11(16)18)6-9-4-3-5-10(15)13(9)14(20)21-2/h3-5H,6-8,15H2,1-2H3.
What are the key properties of methyl 2-amino-6-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoate?
methyl 2-amino-6-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoate has a molecular weight of 291.31 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 104825061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).