tert-butyl 3-oxo-3-(phosphanylamino)propanoate

C7H14NO3P — CID 139519590

IUPACtert-butyl 3-oxo-3-(phosphanylamino)propanoate
SMILESCC(C)(C)OC(=O)CC(=O)NP
InChIInChI=1S/C7H14NO3P/c1-7(2,3)11-6(10)4-5(9)8-12/h4,12H2,1-3H3,(H,8,9)
InChIKeyXEQSPVBKDQLURP-UHFFFAOYSA-N
MW191.17 g/mol
LogP0.62
Rot. Bonds2

About tert-butyl 3-oxo-3-(phosphanylamino)propanoate

tert-butyl 3-oxo-3-(phosphanylamino)propanoate (PubChem CID 139519590) has the molecular formula C7H14NO3P and a molecular weight of 191.17 g/mol. Its IUPAC name is tert-butyl 3-oxo-3-(phosphanylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-oxo-3-(phosphanylamino)propanoate
PubChem CID139519590
Molecular FormulaC7H14NO3P
Molecular Weight191.17 g/mol
Exact Mass191.07
IUPAC Nametert-butyl 3-oxo-3-(phosphanylamino)propanoate
SMILESCC(C)(C)OC(=O)CC(=O)NP
InChIInChI=1S/C7H14NO3P/c1-7(2,3)11-6(10)4-5(9)8-12/h4,12H2,1-3H3,(H,8,9)
InChIKeyXEQSPVBKDQLURP-UHFFFAOYSA-N
XLogP0.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.17
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
tert-butyl 2-(methylamino)acetate;ethane
CID 143004820
tert-butyl 2-(methylamino)acetate;hydrochloride
CID 11252350
azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate
CID 11658375
tert-butyl 3-(tert-butylamino)-3-methylbutanoate
CID 173368452
tert-butyl 2-(methylamino)acetate;hydron;chloride
CID 45382244
lithium;potassium;hydride;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174967926
ditert-butyl pentanedioate
CID 3016405
tert-butyl propanoate;hydrobromide
CID 172778720
tert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 161137810
tert-butyl 3-amino-3-hydroxyiminopropanoate
CID 76589802

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-3-(phosphanylamino)propanoate?
The IUPAC name of tert-butyl 3-oxo-3-(phosphanylamino)propanoate (CID 139519590) is tert-butyl 3-oxo-3-(phosphanylamino)propanoate.
What is the SMILES notation for tert-butyl 3-oxo-3-(phosphanylamino)propanoate?
The canonical SMILES for tert-butyl 3-oxo-3-(phosphanylamino)propanoate is CC(C)(C)OC(=O)CC(=O)NP.
What is the InChIKey of tert-butyl 3-oxo-3-(phosphanylamino)propanoate?
The InChIKey is XEQSPVBKDQLURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO3P/c1-7(2,3)11-6(10)4-5(9)8-12/h4,12H2,1-3H3,(H,8,9).
What are the key properties of tert-butyl 3-oxo-3-(phosphanylamino)propanoate?
tert-butyl 3-oxo-3-(phosphanylamino)propanoate has a molecular weight of 191.17 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-3-(phosphanylamino)propanoate is sourced from PubChem (CID 139519590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).