[(2S)-1-ethoxy-1-oxopropan-2-yl]-trimethylazanium

C8H18NO2+ — CID 100930831

IUPAC[(2S)-1-ethoxy-1-oxopropan-2-yl]-trimethylazanium
SMILESCCOC(=O)[C@H](C)[N+](C)(C)C
InChIInChI=1S/C8H18NO2/c1-6-11-8(10)7(2)9(3,4)5/h7H,6H2,1-5H3/q+1/t7-/m0/s1
InChIKeyIKFJMOSDPNVBIH-ZETCQYMHSA-N
MW160.24 g/mol
LogP0.64
Rot. Bonds3

About [(2S)-1-ethoxy-1-oxopropan-2-yl]-trimethylazanium

[(2S)-1-ethoxy-1-oxopropan-2-yl]-trimethylazanium (PubChem CID 100930831) has the molecular formula C8H18NO2+ and a molecular weight of 160.24 g/mol. Its IUPAC name is [(2S)-1-ethoxy-1-oxopropan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-1-ethoxy-1-oxopropan-2-yl]-trimethylazanium
PubChem CID100930831
Molecular FormulaC8H18NO2+
Molecular Weight160.24 g/mol
Exact Mass160.13
IUPAC Name[(2S)-1-ethoxy-1-oxopropan-2-yl]-trimethylazanium
SMILESCCOC(=O)[C@H](C)[N+](C)(C)C
InChIInChI=1S/C8H18NO2/c1-6-11-8(10)7(2)9(3,4)5/h7H,6H2,1-5H3/q+1/t7-/m0/s1
InChIKeyIKFJMOSDPNVBIH-ZETCQYMHSA-N
XLogP0.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-hydroxypropanoate;sulfane
CID 162209332
diethyl 2-methylpropanedioate;zirconium
CID 174876844
ethyl (2R)-2-aminopropanoate;hydrochloride
CID 10236019
[(2R)-1-ethoxy-1-oxopropan-2-yl]azanium
CID 6932860
diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 139622070
ethyl (2S)-2-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxypropanoate
CID 11218228
ethyl (2R)-2-bromopropanoate
CID 7003709
ethyl 3-(ethoxyamino)-2-methylpropanoate
CID 64974924
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
ethyl 2,3-dimethylpentanoate
CID 55255239
ethyl (2S)-2-aminopropanoate;molecular hydrogen
CID 145195719
ethane;ethyl 2-methylbutanoate
CID 144747106

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl]-trimethylazanium?
The IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl]-trimethylazanium (CID 100930831) is [(2S)-1-ethoxy-1-oxopropan-2-yl]-trimethylazanium.
What is the SMILES notation for [(2S)-1-ethoxy-1-oxopropan-2-yl]-trimethylazanium?
The canonical SMILES for [(2S)-1-ethoxy-1-oxopropan-2-yl]-trimethylazanium is CCOC(=O)[C@H](C)[N+](C)(C)C.
What is the InChIKey of [(2S)-1-ethoxy-1-oxopropan-2-yl]-trimethylazanium?
The InChIKey is IKFJMOSDPNVBIH-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H18NO2/c1-6-11-8(10)7(2)9(3,4)5/h7H,6H2,1-5H3/q+1/t7-/m0/s1.
What are the key properties of [(2S)-1-ethoxy-1-oxopropan-2-yl]-trimethylazanium?
[(2S)-1-ethoxy-1-oxopropan-2-yl]-trimethylazanium has a molecular weight of 160.24 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethoxy-1-oxopropan-2-yl]-trimethylazanium is sourced from PubChem (CID 100930831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).