[(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium

C5H9N2O2+ — CID 6955332

IUPAC[(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium
SMILESCCOC(=O)[C@@H]([NH3+])C#N
InChIInChI=1S/C5H8N2O2/c1-2-9-5(8)4(7)3-6/h4H,2,7H2,1H3/p+1/t4-/m0/s1
InChIKeyJYGRVMQGWVVHJE-BYPYZUCNSA-O
MW129.14 g/mol
LogP-1.32
Rot. Bonds2

About [(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium

[(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium (PubChem CID 6955332) has the molecular formula C5H9N2O2+ and a molecular weight of 129.14 g/mol. Its IUPAC name is [(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium
PubChem CID6955332
Molecular FormulaC5H9N2O2+
Molecular Weight129.14 g/mol
Exact Mass129.07
IUPAC Name[(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium
SMILESCCOC(=O)[C@@H]([NH3+])C#N
InChIInChI=1S/C5H8N2O2/c1-2-9-5(8)4(7)3-6/h4H,2,7H2,1H3/p+1/t4-/m0/s1
InChIKeyJYGRVMQGWVVHJE-BYPYZUCNSA-O
XLogP-1.32
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.14
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Alanine, ethyl ester, hydrochloride (1:1)
CID 102560
NoName_3047
CID 69236
L-Alanine ethyl ester
CID 76507
Tert-butyl 2-amino-2-cyanoacetate
CID 12466628
L-Alanine, ethyl ester, hydrochloride (1:1)
CID 2724356
(R)-Ethyl 2-amino-propionate hydrochloride
CID 10236019
Ethyl 2-amino-2-cyanoacetate
CID 288716
(1-Ethoxy-1-oxopropan-2-yl)azanium;chloride
CID 69235
Ethyl 2-amino-3-cyanopropanoate
CID 55284235
ethyl (2R)-2-aminopropanoate
CID 6932861
Propyl (2S)-2-aminopropanoate
CID 13742990
Butyl L-alaninate
CID 13783303

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium (CID 6955332) is [(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium is CCOC(=O)[C@@H]([NH3+])C#N.
What is the InChIKey of [(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium?
The InChIKey is JYGRVMQGWVVHJE-BYPYZUCNSA-O. The full InChI is InChI=1S/C5H8N2O2/c1-2-9-5(8)4(7)3-6/h4H,2,7H2,1H3/p+1/t4-/m0/s1.
What are the key properties of [(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium?
[(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium has a molecular weight of 129.14 g/mol, XLogP of -1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium is sourced from PubChem (CID 6955332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).