azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate

C7H15NO4 — CID 11658375

IUPACazanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)[O-].[NH4+]
InChIInChI=1S/C7H12O4.H3N/c1-7(2,3)11-6(10)4-5(8)9;/h4H2,1-3H3,(H,8,9);1H3
InChIKeyDWMQADWHGDLOMP-UHFFFAOYSA-N
MW177.20 g/mol
LogP-0.16
Rot. Bonds2

About azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate

azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate (PubChem CID 11658375) has the molecular formula C7H15NO4 and a molecular weight of 177.20 g/mol. Its IUPAC name is azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate.

Molecular Properties

Compound Nameazanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate
PubChem CID11658375
Molecular FormulaC7H15NO4
Molecular Weight177.20 g/mol
Exact Mass177.10
IUPAC Nameazanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)[O-].[NH4+]
InChIInChI=1S/C7H12O4.H3N/c1-7(2,3)11-6(10)4-5(8)9;/h4H2,1-3H3,(H,8,9);1H3
InChIKeyDWMQADWHGDLOMP-UHFFFAOYSA-N
XLogP-0.16
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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
lithium;potassium;bis(3-oxo-3-(2,2,3-trimethylpentan-3-yloxy)propanoate)
CID 175224823
8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
CID 22106907
tert-butyl 3-oxo-3-(phosphanylamino)propanoate
CID 139519590
lithium;potassium;hydride;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174967926
(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 134129434
ditert-butyl pentanedioate
CID 3016405
tert-butyl propanoate;hydrobromide
CID 172778720
(2R)-2-amino-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 156619683
bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium
CID 87234032
tert-butyl 3-amino-3-hydroxyiminopropanoate
CID 76589802

Frequently Asked Questions

What is the IUPAC name of azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate?
The IUPAC name of azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate (CID 11658375) is azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate.
What is the SMILES notation for azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate?
The canonical SMILES for azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate is CC(C)(C)OC(=O)CC(=O)[O-].[NH4+].
What is the InChIKey of azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate?
The InChIKey is DWMQADWHGDLOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.H3N/c1-7(2,3)11-6(10)4-5(8)9;/h4H2,1-3H3,(H,8,9);1H3.
What are the key properties of azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate?
azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate has a molecular weight of 177.20 g/mol, XLogP of -0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate is sourced from PubChem (CID 11658375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).