[methyl-[N'-(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)carbamimidoyl]amino] acetate

C11H14N3O5P — CID 173166009

IUPAC[methyl-[N'-(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)carbamimidoyl]amino] acetate
SMILESCC(=O)ON(C)C(N)=NP1(=O)OCc2ccccc2O1
InChIInChI=1S/C11H14N3O5P/c1-8(15)18-14(2)11(12)13-20(16)17-7-9-5-3-4-6-10(9)19-20/h3-6H,7H2,1-2H3,(H2,12,13,16)
InChIKeyHMEIOCDYHROZKP-UHFFFAOYSA-N
MW299.22 g/mol
LogP1.43
Rot. Bonds1

About [methyl-[N'-(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)carbamimidoyl]amino] acetate

[methyl-[N'-(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)carbamimidoyl]amino] acetate (PubChem CID 173166009) has the molecular formula C11H14N3O5P and a molecular weight of 299.22 g/mol. Its IUPAC name is [methyl-[N'-(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)carbamimidoyl]amino] acetate.

Molecular Properties

Compound Name[methyl-[N'-(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)carbamimidoyl]amino] acetate
PubChem CID173166009
Molecular FormulaC11H14N3O5P
Molecular Weight299.22 g/mol
Exact Mass299.07
IUPAC Name[methyl-[N'-(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)carbamimidoyl]amino] acetate
SMILESCC(=O)ON(C)C(N)=NP1(=O)OCc2ccccc2O1
InChIInChI=1S/C11H14N3O5P/c1-8(15)18-14(2)11(12)13-20(16)17-7-9-5-3-4-6-10(9)19-20/h3-6H,7H2,1-2H3,(H2,12,13,16)
InChIKeyHMEIOCDYHROZKP-UHFFFAOYSA-N
XLogP1.43
TPSA103.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [methyl-[N'-(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)carbamimidoyl]amino] acetate?
The IUPAC name of [methyl-[N'-(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)carbamimidoyl]amino] acetate (CID 173166009) is [methyl-[N'-(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)carbamimidoyl]amino] acetate.
What is the SMILES notation for [methyl-[N'-(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)carbamimidoyl]amino] acetate?
The canonical SMILES for [methyl-[N'-(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)carbamimidoyl]amino] acetate is CC(=O)ON(C)C(N)=NP1(=O)OCc2ccccc2O1.
What is the InChIKey of [methyl-[N'-(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)carbamimidoyl]amino] acetate?
The InChIKey is HMEIOCDYHROZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N3O5P/c1-8(15)18-14(2)11(12)13-20(16)17-7-9-5-3-4-6-10(9)19-20/h3-6H,7H2,1-2H3,(H2,12,13,16).
What are the key properties of [methyl-[N'-(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)carbamimidoyl]amino] acetate?
[methyl-[N'-(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)carbamimidoyl]amino] acetate has a molecular weight of 299.22 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[N'-(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)carbamimidoyl]amino] acetate is sourced from PubChem (CID 173166009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).