tert-butyl-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxyphosphinic acid

C16H29NO8P2 — CID 171745090

IUPACtert-butyl-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxyphosphinic acid
SMILESCC(C)(C)P(=O)(O)OP(=O)(O)OCCNC(=O)COC1C#CCCCCC1
InChIInChI=1S/C16H29NO8P2/c1-16(2,3)26(19,20)25-27(21,22)24-12-11-17-15(18)13-23-14-9-7-5-4-6-8-10-14/h14H,4-7,9,11-13H2,1-3H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyIYIPDDJRLNYIIU-UHFFFAOYSA-N
MW425.36 g/mol
LogP2.57
Rot. Bonds9

About tert-butyl-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxyphosphinic acid

tert-butyl-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxyphosphinic acid (PubChem CID 171745090) has the molecular formula C16H29NO8P2 and a molecular weight of 425.36 g/mol. Its IUPAC name is tert-butyl-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Nametert-butyl-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxyphosphinic acid
PubChem CID171745090
Molecular FormulaC16H29NO8P2
Molecular Weight425.36 g/mol
Exact Mass425.14
IUPAC Nametert-butyl-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxyphosphinic acid
SMILESCC(C)(C)P(=O)(O)OP(=O)(O)OCCNC(=O)COC1C#CCCCCC1
InChIInChI=1S/C16H29NO8P2/c1-16(2,3)26(19,20)25-27(21,22)24-12-11-17-15(18)13-23-14-9-7-5-4-6-8-10-14/h14H,4-7,9,11-13H2,1-3H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyIYIPDDJRLNYIIU-UHFFFAOYSA-N
XLogP2.57
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylphosphonic acid
CID 130277556
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
4-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butanamide
CID 175802436
N-[2-(3-amino-2-methylpropoxy)ethyl]-2-cyclooct-2-yn-1-yloxyacetamide
CID 174360325
2-cyclooct-2-yn-1-yloxy-N-[2-(5-methyl-4-oxohexoxy)ethyl]acetamide
CID 134575386
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-cyclooct-2-yn-1-yloxy-N-[[2-methyl-2-(methylamino)propoxy]methyl]acetamide
CID 171442685
3-amino-N-(2-cyclooct-2-yn-1-yloxyethyl)propanamide
CID 156533282
2-[[2-[[2-[[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 168986531
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
1-cyclooct-2-yn-1-yloxy-3,3-dimethylhexan-2-one
CID 139307723

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxyphosphinic acid?
The IUPAC name of tert-butyl-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxyphosphinic acid (CID 171745090) is tert-butyl-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxyphosphinic acid.
What is the SMILES notation for tert-butyl-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxyphosphinic acid?
The canonical SMILES for tert-butyl-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxyphosphinic acid is CC(C)(C)P(=O)(O)OP(=O)(O)OCCNC(=O)COC1C#CCCCCC1.
What is the InChIKey of tert-butyl-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxyphosphinic acid?
The InChIKey is IYIPDDJRLNYIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO8P2/c1-16(2,3)26(19,20)25-27(21,22)24-12-11-17-15(18)13-23-14-9-7-5-4-6-8-10-14/h14H,4-7,9,11-13H2,1-3H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of tert-butyl-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxyphosphinic acid?
tert-butyl-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxyphosphinic acid has a molecular weight of 425.36 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxyphosphinic acid is sourced from PubChem (CID 171745090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).