ethyl 3-amino-2-oxohexanoate

C8H15NO3 — CID 141339528

IUPACethyl 3-amino-2-oxohexanoate
SMILESCCCC(N)C(=O)C(=O)OCC
InChIInChI=1S/C8H15NO3/c1-3-5-6(9)7(10)8(11)12-4-2/h6H,3-5,9H2,1-2H3
InChIKeyYJWQEVYDCKLDII-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.25
Rot. Bonds5

About ethyl 3-amino-2-oxohexanoate

ethyl 3-amino-2-oxohexanoate (PubChem CID 141339528) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is ethyl 3-amino-2-oxohexanoate.

Molecular Properties

Compound Nameethyl 3-amino-2-oxohexanoate
PubChem CID141339528
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nameethyl 3-amino-2-oxohexanoate
SMILESCCCC(N)C(=O)C(=O)OCC
InChIInChI=1S/C8H15NO3/c1-3-5-6(9)7(10)8(11)12-4-2/h6H,3-5,9H2,1-2H3
InChIKeyYJWQEVYDCKLDII-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': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 3-amino-2-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-oxohexanoate?
The IUPAC name of ethyl 3-amino-2-oxohexanoate (CID 141339528) is ethyl 3-amino-2-oxohexanoate.
What is the SMILES notation for ethyl 3-amino-2-oxohexanoate?
The canonical SMILES for ethyl 3-amino-2-oxohexanoate is CCCC(N)C(=O)C(=O)OCC.
What is the InChIKey of ethyl 3-amino-2-oxohexanoate?
The InChIKey is YJWQEVYDCKLDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-3-5-6(9)7(10)8(11)12-4-2/h6H,3-5,9H2,1-2H3.
What are the key properties of ethyl 3-amino-2-oxohexanoate?
ethyl 3-amino-2-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 3-amino-2-oxohexanoate is sourced from PubChem (CID 141339528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).