(3S)-1-ethoxy-3-[hydroxy(oxido)azaniumyl]oxy-1-oxobutane

C6H13NO5 — CID 163161730

IUPAC(3S)-1-ethoxy-3-[hydroxy(oxido)azaniumyl]oxy-1-oxobutane
SMILESCCOC(=O)C[C@H](C)O[NH+]([O-])O
InChIInChI=1S/C6H13NO5/c1-3-11-6(8)4-5(2)12-7(9)10/h5,7,9H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyRGHPAUNQSKTISI-YFKPBYRVSA-N
MW179.17 g/mol
LogP-0.97
Rot. Bonds5

About (3S)-1-ethoxy-3-[hydroxy(oxido)azaniumyl]oxy-1-oxobutane

(3S)-1-ethoxy-3-[hydroxy(oxido)azaniumyl]oxy-1-oxobutane (PubChem CID 163161730) has the molecular formula C6H13NO5 and a molecular weight of 179.17 g/mol. Its IUPAC name is (3S)-1-ethoxy-3-[hydroxy(oxido)azaniumyl]oxy-1-oxobutane.

Molecular Properties

Compound Name(3S)-1-ethoxy-3-[hydroxy(oxido)azaniumyl]oxy-1-oxobutane
PubChem CID163161730
Molecular FormulaC6H13NO5
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Name(3S)-1-ethoxy-3-[hydroxy(oxido)azaniumyl]oxy-1-oxobutane
SMILESCCOC(=O)C[C@H](C)O[NH+]([O-])O
InChIInChI=1S/C6H13NO5/c1-3-11-6(8)4-5(2)12-7(9)10/h5,7,9H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyRGHPAUNQSKTISI-YFKPBYRVSA-N
XLogP-0.97
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-carbamoyloxybutanoate
CID 88785770
ethyl 3-sulfinooxybutanoate
CID 90802257
ethyl (3R)-3-methanethioyloxybutanoate
CID 118053887
bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate
CID 162441217
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
ethyl 3,4-dimethylpent-4-enoate
CID 14786682
ethyl (3R)-3-methylpent-4-enoate
CID 173481995
ethyl 3-tert-butyl-4,4-dimethylpentanoate
CID 22372628
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
ethyl 3-(dimethylamino)butanoate
CID 3020377

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethoxy-3-[hydroxy(oxido)azaniumyl]oxy-1-oxobutane?
The IUPAC name of (3S)-1-ethoxy-3-[hydroxy(oxido)azaniumyl]oxy-1-oxobutane (CID 163161730) is (3S)-1-ethoxy-3-[hydroxy(oxido)azaniumyl]oxy-1-oxobutane.
What is the SMILES notation for (3S)-1-ethoxy-3-[hydroxy(oxido)azaniumyl]oxy-1-oxobutane?
The canonical SMILES for (3S)-1-ethoxy-3-[hydroxy(oxido)azaniumyl]oxy-1-oxobutane is CCOC(=O)C[C@H](C)O[NH+]([O-])O.
What is the InChIKey of (3S)-1-ethoxy-3-[hydroxy(oxido)azaniumyl]oxy-1-oxobutane?
The InChIKey is RGHPAUNQSKTISI-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13NO5/c1-3-11-6(8)4-5(2)12-7(9)10/h5,7,9H,3-4H2,1-2H3/t5-/m0/s1.
What are the key properties of (3S)-1-ethoxy-3-[hydroxy(oxido)azaniumyl]oxy-1-oxobutane?
(3S)-1-ethoxy-3-[hydroxy(oxido)azaniumyl]oxy-1-oxobutane has a molecular weight of 179.17 g/mol, XLogP of -0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethoxy-3-[hydroxy(oxido)azaniumyl]oxy-1-oxobutane is sourced from PubChem (CID 163161730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).