[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(5-oxo-2H-pyrrol-1-yl)ethyl]amino]phosphonic acid

C13H18N3O8P — CID 138606231

IUPAC[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(5-oxo-2H-pyrrol-1-yl)ethyl]amino]phosphonic acid
SMILESO=C(CCN(CCN1CC=CC1=O)P(=O)(O)O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H18N3O8P/c17-10-2-1-6-14(10)8-9-15(25(21,22)23)7-5-13(20)24-16-11(18)3-4-12(16)19/h1-2H,3-9H2,(H2,21,22,23)
InChIKeyNBKJKLYLVIVTIL-UHFFFAOYSA-N
MW375.27 g/mol
LogP-1.22
Rot. Bonds8

About [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(5-oxo-2H-pyrrol-1-yl)ethyl]amino]phosphonic acid

[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(5-oxo-2H-pyrrol-1-yl)ethyl]amino]phosphonic acid (PubChem CID 138606231) has the molecular formula C13H18N3O8P and a molecular weight of 375.27 g/mol. Its IUPAC name is [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(5-oxo-2H-pyrrol-1-yl)ethyl]amino]phosphonic acid.

Molecular Properties

Compound Name[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(5-oxo-2H-pyrrol-1-yl)ethyl]amino]phosphonic acid
PubChem CID138606231
Molecular FormulaC13H18N3O8P
Molecular Weight375.27 g/mol
Exact Mass375.08
IUPAC Name[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(5-oxo-2H-pyrrol-1-yl)ethyl]amino]phosphonic acid
SMILESO=C(CCN(CCN1CC=CC1=O)P(=O)(O)O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H18N3O8P/c17-10-2-1-6-14(10)8-9-15(25(21,22)23)7-5-13(20)24-16-11(18)3-4-12(16)19/h1-2H,3-9H2,(H2,21,22,23)
InChIKeyNBKJKLYLVIVTIL-UHFFFAOYSA-N
XLogP-1.22
TPSA144.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(5-oxo-2H-pyrrol-1-yl)ethyl]amino]phosphonic acid?
The IUPAC name of [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(5-oxo-2H-pyrrol-1-yl)ethyl]amino]phosphonic acid (CID 138606231) is [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(5-oxo-2H-pyrrol-1-yl)ethyl]amino]phosphonic acid.
What is the SMILES notation for [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(5-oxo-2H-pyrrol-1-yl)ethyl]amino]phosphonic acid?
The canonical SMILES for [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(5-oxo-2H-pyrrol-1-yl)ethyl]amino]phosphonic acid is O=C(CCN(CCN1CC=CC1=O)P(=O)(O)O)ON1C(=O)CCC1=O.
What is the InChIKey of [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(5-oxo-2H-pyrrol-1-yl)ethyl]amino]phosphonic acid?
The InChIKey is NBKJKLYLVIVTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N3O8P/c17-10-2-1-6-14(10)8-9-15(25(21,22)23)7-5-13(20)24-16-11(18)3-4-12(16)19/h1-2H,3-9H2,(H2,21,22,23).
What are the key properties of [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(5-oxo-2H-pyrrol-1-yl)ethyl]amino]phosphonic acid?
[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(5-oxo-2H-pyrrol-1-yl)ethyl]amino]phosphonic acid has a molecular weight of 375.27 g/mol, XLogP of -1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(5-oxo-2H-pyrrol-1-yl)ethyl]amino]phosphonic acid is sourced from PubChem (CID 138606231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).