2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylphosphonic acid

C12H20NO5P — CID 130277556

IUPAC2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylphosphonic acid
SMILESO=C(COC1C#CCCCCC1)NCCP(=O)(O)O
InChIInChI=1S/C12H20NO5P/c14-12(13-8-9-19(15,16)17)10-18-11-6-4-2-1-3-5-7-11/h11H,1-4,6,8-10H2,(H,13,14)(H2,15,16,17)
InChIKeyUAXRCYFOARGQAY-UHFFFAOYSA-N
MW289.27 g/mol
LogP0.63
Rot. Bonds6

About 2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylphosphonic acid

2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylphosphonic acid (PubChem CID 130277556) has the molecular formula C12H20NO5P and a molecular weight of 289.27 g/mol. Its IUPAC name is 2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylphosphonic acid
PubChem CID130277556
Molecular FormulaC12H20NO5P
Molecular Weight289.27 g/mol
Exact Mass289.11
IUPAC Name2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylphosphonic acid
SMILESO=C(COC1C#CCCCCC1)NCCP(=O)(O)O
InChIInChI=1S/C12H20NO5P/c14-12(13-8-9-19(15,16)17)10-18-11-6-4-2-1-3-5-7-11/h11H,1-4,6,8-10H2,(H,13,14)(H2,15,16,17)
InChIKeyUAXRCYFOARGQAY-UHFFFAOYSA-N
XLogP0.63
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxyphosphinic acid
CID 171745090
2-cyclooct-2-yn-1-yloxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 118121596
2-cyclooct-2-yn-1-yloxy-N-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]acetamide
CID 164777208
2-[[2-[[2-[[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 168986531
4-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butanamide
CID 175802436
2-cyclooct-2-yn-1-yloxy-N-[[2-methyl-2-(methylamino)propoxy]methyl]acetamide
CID 171442685
2-cyclooct-2-yn-1-yloxy-N-[2-(5-methyl-4-oxohexoxy)ethyl]acetamide
CID 134575386
N-[2-(3-amino-2-methylpropoxy)ethyl]-2-cyclooct-2-yn-1-yloxyacetamide
CID 174360325
3-amino-N-(2-cyclooct-2-yn-1-yloxyethyl)propanamide
CID 156533282
2-cyclooct-2-yn-1-yloxyacetic acid;N-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethyl]-2,2,2-trifluoroacetamide
CID 159935946
2-[[2-[[2-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetic acid
CID 171654167
2-cyclooct-2-yn-1-yloxy-N-[(2E)-2-ethenylpenta-2,4-dienyl]acetamide
CID 167338766

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylphosphonic acid?
The IUPAC name of 2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylphosphonic acid (CID 130277556) is 2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylphosphonic acid.
What is the SMILES notation for 2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylphosphonic acid?
The canonical SMILES for 2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylphosphonic acid is O=C(COC1C#CCCCCC1)NCCP(=O)(O)O.
What is the InChIKey of 2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylphosphonic acid?
The InChIKey is UAXRCYFOARGQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO5P/c14-12(13-8-9-19(15,16)17)10-18-11-6-4-2-1-3-5-7-11/h11H,1-4,6,8-10H2,(H,13,14)(H2,15,16,17).
What are the key properties of 2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylphosphonic acid?
2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylphosphonic acid has a molecular weight of 289.27 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylphosphonic acid is sourced from PubChem (CID 130277556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).