ethyl 2-amino-3-oxohexanoate

C8H15NO3 — CID 11252792

IUPACethyl 2-amino-3-oxohexanoate
SMILESCCCC(=O)C(N)C(=O)OCC
InChIInChI=1S/C8H15NO3/c1-3-5-6(10)7(9)8(11)12-4-2/h7H,3-5,9H2,1-2H3
InChIKeyNRNXZCJZBFNVOL-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.25
Rot. Bonds5

About ethyl 2-amino-3-oxohexanoate

ethyl 2-amino-3-oxohexanoate (PubChem CID 11252792) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is ethyl 2-amino-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-oxohexanoate
PubChem CID11252792
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nameethyl 2-amino-3-oxohexanoate
SMILESCCCC(=O)C(N)C(=O)OCC
InChIInChI=1S/C8H15NO3/c1-3-5-6(10)7(9)8(11)12-4-2/h7H,3-5,9H2,1-2H3
InChIKeyNRNXZCJZBFNVOL-UHFFFAOYSA-N
XLogP0.25
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.25
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

diethyl 2-butanoylpropanedioate
CID 13467795
diethyl 3-butanoylpentanedioate
CID 176850619
ethene;ethyl 2-amino-3-oxobutanoate
CID 88717522
ethyl 2-acetyl-3-oxohexanoate;titanium
CID 174604915
6-O-benzyl 1-O-ethyl 2-amino-3-oxohexanedioate
CID 67715090
ethyl 3-chloro-4-oxoheptanoate
CID 19735617
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
(3S)-3-amino-2-methylheptan-4-one
CID 88971560
ethyl (2R)-2-amino-4,4,4-trifluoro-3-oxobutanoate
CID 124559893
(2-amino-3-oxopentanoyl) 2-amino-3-oxopentanoate
CID 174581948
ethyl 2-amino-2-hydroxyacetate;hydrochloride
CID 88745536

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-oxohexanoate?
The IUPAC name of ethyl 2-amino-3-oxohexanoate (CID 11252792) is ethyl 2-amino-3-oxohexanoate.
What is the SMILES notation for ethyl 2-amino-3-oxohexanoate?
The canonical SMILES for ethyl 2-amino-3-oxohexanoate is CCCC(=O)C(N)C(=O)OCC.
What is the InChIKey of ethyl 2-amino-3-oxohexanoate?
The InChIKey is NRNXZCJZBFNVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-3-5-6(10)7(9)8(11)12-4-2/h7H,3-5,9H2,1-2H3.
What are the key properties of ethyl 2-amino-3-oxohexanoate?
ethyl 2-amino-3-oxohexanoate has a molecular weight of 173.21 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-oxohexanoate is sourced from PubChem (CID 11252792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).