(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-[methyl-[2-oxo-2-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]ethyl]amino]acetate

C15H23NO12P2 — CID 138749528

IUPAC(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-[methyl-[2-oxo-2-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]ethyl]amino]acetate
SMILESCN(CC(=O)OCC12COP(=O)(OC1)OC2)CC(=O)OCC12COP(=O)(OC1)OC2
InChIInChI=1S/C15H23NO12P2/c1-16(2-12(17)21-4-14-6-23-29(19,24-7-14)25-8-14)3-13(18)22-5-15-9-26-30(20,27-10-15)28-11-15/h2-11H2,1H3
InChIKeyCGEIJXFFIPVSAF-UHFFFAOYSA-N
MW471.29 g/mol
LogP0.35
Rot. Bonds8

About (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-[methyl-[2-oxo-2-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]ethyl]amino]acetate

(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-[methyl-[2-oxo-2-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]ethyl]amino]acetate (PubChem CID 138749528) has the molecular formula C15H23NO12P2 and a molecular weight of 471.29 g/mol. Its IUPAC name is (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-[methyl-[2-oxo-2-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]ethyl]amino]acetate.

Molecular Properties

Compound Name(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-[methyl-[2-oxo-2-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]ethyl]amino]acetate
PubChem CID138749528
Molecular FormulaC15H23NO12P2
Molecular Weight471.29 g/mol
Exact Mass471.07
IUPAC Name(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-[methyl-[2-oxo-2-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]ethyl]amino]acetate
SMILESCN(CC(=O)OCC12COP(=O)(OC1)OC2)CC(=O)OCC12COP(=O)(OC1)OC2
InChIInChI=1S/C15H23NO12P2/c1-16(2-12(17)21-4-14-6-23-29(19,24-7-14)25-8-14)3-13(18)22-5-15-9-26-30(20,27-10-15)28-11-15/h2-11H2,1H3
InChIKeyCGEIJXFFIPVSAF-UHFFFAOYSA-N
XLogP0.35
TPSA145.36 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.29
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-[methyl-[2-oxo-2-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]ethyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-[methyl-[2-oxo-2-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]ethyl]amino]acetate?
The IUPAC name of (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-[methyl-[2-oxo-2-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]ethyl]amino]acetate (CID 138749528) is (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-[methyl-[2-oxo-2-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]ethyl]amino]acetate.
What is the SMILES notation for (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-[methyl-[2-oxo-2-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]ethyl]amino]acetate?
The canonical SMILES for (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-[methyl-[2-oxo-2-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]ethyl]amino]acetate is CN(CC(=O)OCC12COP(=O)(OC1)OC2)CC(=O)OCC12COP(=O)(OC1)OC2.
What is the InChIKey of (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-[methyl-[2-oxo-2-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]ethyl]amino]acetate?
The InChIKey is CGEIJXFFIPVSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO12P2/c1-16(2-12(17)21-4-14-6-23-29(19,24-7-14)25-8-14)3-13(18)22-5-15-9-26-30(20,27-10-15)28-11-15/h2-11H2,1H3.
What are the key properties of (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-[methyl-[2-oxo-2-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]ethyl]amino]acetate?
(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-[methyl-[2-oxo-2-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]ethyl]amino]acetate has a molecular weight of 471.29 g/mol, XLogP of 0.35, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-[methyl-[2-oxo-2-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]ethyl]amino]acetate is sourced from PubChem (CID 138749528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).