[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid

C12H14N3O9P — CID 134451503

IUPAC[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid
SMILESO=C(CN(CCN1C(=O)C=CC1=O)P(=O)(O)O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H14N3O9P/c16-8-1-2-9(17)14(8)6-5-13(25(21,22)23)7-12(20)24-15-10(18)3-4-11(15)19/h1-2H,3-7H2,(H2,21,22,23)
InChIKeyKLMFQAYWXISUOZ-UHFFFAOYSA-N
MW375.23 g/mol
LogP-2.09
Rot. Bonds7

About [[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid

[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid (PubChem CID 134451503) has the molecular formula C12H14N3O9P and a molecular weight of 375.23 g/mol. Its IUPAC name is [[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid.

Molecular Properties

Compound Name[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid
PubChem CID134451503
Molecular FormulaC12H14N3O9P
Molecular Weight375.23 g/mol
Exact Mass375.05
IUPAC Name[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid
SMILESO=C(CN(CCN1C(=O)C=CC1=O)P(=O)(O)O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H14N3O9P/c16-8-1-2-9(17)14(8)6-5-13(25(21,22)23)7-12(20)24-15-10(18)3-4-11(15)19/h1-2H,3-7H2,(H2,21,22,23)
InChIKeyKLMFQAYWXISUOZ-UHFFFAOYSA-N
XLogP-2.09
TPSA161.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 5-2.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid?
The IUPAC name of [[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid (CID 134451503) is [[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid.
What is the SMILES notation for [[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid?
The canonical SMILES for [[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid is O=C(CN(CCN1C(=O)C=CC1=O)P(=O)(O)O)ON1C(=O)CCC1=O.
What is the InChIKey of [[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid?
The InChIKey is KLMFQAYWXISUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N3O9P/c16-8-1-2-9(17)14(8)6-5-13(25(21,22)23)7-12(20)24-15-10(18)3-4-11(15)19/h1-2H,3-7H2,(H2,21,22,23).
What are the key properties of [[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid?
[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid has a molecular weight of 375.23 g/mol, XLogP of -2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]phosphonic acid is sourced from PubChem (CID 134451503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).