[(2R)-4-ethoxy-4-oxobutan-2-yl]azanium acetate

C8H17NO4 — CID 135056480

IUPAC[(2R)-4-ethoxy-4-oxobutan-2-yl]azanium acetate
SMILESCC(=O)[O-].CCOC(=O)C[C@@H](C)[NH3+]
InChIInChI=1S/C6H13NO2.C2H4O2/c1-3-9-6(8)4-5(2)7;1-2(3)4/h5H,3-4,7H2,1-2H3;1H3,(H,3,4)/t5-;/m1./s1
InChIKeySAHCPNRRSOMKNW-NUBCRITNSA-N
MW191.23 g/mol
LogP-1.67
Rot. Bonds3

About [(2R)-4-ethoxy-4-oxobutan-2-yl]azanium acetate

[(2R)-4-ethoxy-4-oxobutan-2-yl]azanium acetate (PubChem CID 135056480) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is [(2R)-4-ethoxy-4-oxobutan-2-yl]azanium acetate.

Molecular Properties

Compound Name[(2R)-4-ethoxy-4-oxobutan-2-yl]azanium acetate
PubChem CID135056480
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Name[(2R)-4-ethoxy-4-oxobutan-2-yl]azanium acetate
SMILESCC(=O)[O-].CCOC(=O)C[C@@H](C)[NH3+]
InChIInChI=1S/C6H13NO2.C2H4O2/c1-3-9-6(8)4-5(2)7;1-2(3)4/h5H,3-4,7H2,1-2H3;1H3,(H,3,4)/t5-;/m1./s1
InChIKeySAHCPNRRSOMKNW-NUBCRITNSA-N
XLogP-1.67
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 5-1.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-ethoxy-4-oxobutan-2-yl]azanium acetate?
The IUPAC name of [(2R)-4-ethoxy-4-oxobutan-2-yl]azanium acetate (CID 135056480) is [(2R)-4-ethoxy-4-oxobutan-2-yl]azanium acetate.
What is the SMILES notation for [(2R)-4-ethoxy-4-oxobutan-2-yl]azanium acetate?
The canonical SMILES for [(2R)-4-ethoxy-4-oxobutan-2-yl]azanium acetate is CC(=O)[O-].CCOC(=O)C[C@@H](C)[NH3+].
What is the InChIKey of [(2R)-4-ethoxy-4-oxobutan-2-yl]azanium acetate?
The InChIKey is SAHCPNRRSOMKNW-NUBCRITNSA-N. The full InChI is InChI=1S/C6H13NO2.C2H4O2/c1-3-9-6(8)4-5(2)7;1-2(3)4/h5H,3-4,7H2,1-2H3;1H3,(H,3,4)/t5-;/m1./s1.
What are the key properties of [(2R)-4-ethoxy-4-oxobutan-2-yl]azanium acetate?
[(2R)-4-ethoxy-4-oxobutan-2-yl]azanium acetate has a molecular weight of 191.23 g/mol, XLogP of -1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-ethoxy-4-oxobutan-2-yl]azanium acetate is sourced from PubChem (CID 135056480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).