[(2-butoxy-2-oxoethyl)amino]methylphosphonic acid

C7H16NO5P — CID 13208151

IUPAC[(2-butoxy-2-oxoethyl)amino]methylphosphonic acid
SMILESCCCCOC(=O)CNCP(=O)(O)O
InChIInChI=1S/C7H16NO5P/c1-2-3-4-13-7(9)5-8-6-14(10,11)12/h8H,2-6H2,1H3,(H2,10,11,12)
InChIKeyZCZZPTBXXYBKHY-UHFFFAOYSA-N
MW225.18 g/mol
LogP0.05
Rot. Bonds7

About [(2-butoxy-2-oxoethyl)amino]methylphosphonic acid

[(2-butoxy-2-oxoethyl)amino]methylphosphonic acid (PubChem CID 13208151) has the molecular formula C7H16NO5P and a molecular weight of 225.18 g/mol. Its IUPAC name is [(2-butoxy-2-oxoethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[(2-butoxy-2-oxoethyl)amino]methylphosphonic acid
PubChem CID13208151
Molecular FormulaC7H16NO5P
Molecular Weight225.18 g/mol
Exact Mass225.08
IUPAC Name[(2-butoxy-2-oxoethyl)amino]methylphosphonic acid
SMILESCCCCOC(=O)CNCP(=O)(O)O
InChIInChI=1S/C7H16NO5P/c1-2-3-4-13-7(9)5-8-6-14(10,11)12/h8H,2-6H2,1H3,(H2,10,11,12)
InChIKeyZCZZPTBXXYBKHY-UHFFFAOYSA-N
XLogP0.05
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.18
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2-heptoxy-2-oxoethyl)amino]methylphosphonic acid
CID 86159815
[[2-[3-(2-hydroxyethoxy)propoxy]-2-oxoethyl]amino]methylphosphonic acid
CID 154381766
butyl 2-(octylamino)acetate
CID 115567498
(3-butoxy-3-oxopropyl)phosphonic acid
CID 87359491
butyl 2-(methylamino)acetate;methane
CID 157477406
propyl 2-(butylamino)acetate
CID 118604269
butyl 2-(2-methoxypropylamino)acetate
CID 102698141
butyl 2-[(2,2-difluoro-3-hydroxypropyl)amino]acetate
CID 106175952
[(2-chlorooxy-2-oxoethyl)amino]methylphosphonic acid
CID 140635528
butyl 2-(2,2-dimethylhydrazinyl)acetate
CID 83014680
(2-butoxy-2-oxoethyl)-ethylphosphinic acid
CID 141259746
butyl 2-(pent-4-ynylamino)acetate
CID 106221090

Frequently Asked Questions

What is the IUPAC name of [(2-butoxy-2-oxoethyl)amino]methylphosphonic acid?
The IUPAC name of [(2-butoxy-2-oxoethyl)amino]methylphosphonic acid (CID 13208151) is [(2-butoxy-2-oxoethyl)amino]methylphosphonic acid.
What is the SMILES notation for [(2-butoxy-2-oxoethyl)amino]methylphosphonic acid?
The canonical SMILES for [(2-butoxy-2-oxoethyl)amino]methylphosphonic acid is CCCCOC(=O)CNCP(=O)(O)O.
What is the InChIKey of [(2-butoxy-2-oxoethyl)amino]methylphosphonic acid?
The InChIKey is ZCZZPTBXXYBKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16NO5P/c1-2-3-4-13-7(9)5-8-6-14(10,11)12/h8H,2-6H2,1H3,(H2,10,11,12).
What are the key properties of [(2-butoxy-2-oxoethyl)amino]methylphosphonic acid?
[(2-butoxy-2-oxoethyl)amino]methylphosphonic acid has a molecular weight of 225.18 g/mol, XLogP of 0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-butoxy-2-oxoethyl)amino]methylphosphonic acid is sourced from PubChem (CID 13208151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).