2-aminoethyl 3-oxobutanoate

C6H11NO3 — CID 3020677

IUPAC2-aminoethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCN
InChIInChI=1S/C6H11NO3/c1-5(8)4-6(9)10-3-2-7/h2-4,7H2,1H3
InChIKeyNIIUJQKKZSKFSS-UHFFFAOYSA-N
MW145.16 g/mol
LogP-0.53
Rot. Bonds4

About 2-aminoethyl 3-oxobutanoate

2-aminoethyl 3-oxobutanoate (PubChem CID 3020677) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 2-aminoethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-aminoethyl 3-oxobutanoate
PubChem CID3020677
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Name2-aminoethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCN
InChIInChI=1S/C6H11NO3/c1-5(8)4-6(9)10-3-2-7/h2-4,7H2,1H3
InChIKeyNIIUJQKKZSKFSS-UHFFFAOYSA-N
XLogP-0.53
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-aminoethyl 3-oxobutanoate 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 2-aminoethyl 3-oxobutanoate?
The IUPAC name of 2-aminoethyl 3-oxobutanoate (CID 3020677) is 2-aminoethyl 3-oxobutanoate.
What is the SMILES notation for 2-aminoethyl 3-oxobutanoate?
The canonical SMILES for 2-aminoethyl 3-oxobutanoate is CC(=O)CC(=O)OCCN.
What is the InChIKey of 2-aminoethyl 3-oxobutanoate?
The InChIKey is NIIUJQKKZSKFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3/c1-5(8)4-6(9)10-3-2-7/h2-4,7H2,1H3.
What are the key properties of 2-aminoethyl 3-oxobutanoate?
2-aminoethyl 3-oxobutanoate has a molecular weight of 145.16 g/mol, XLogP of -0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 3-oxobutanoate is sourced from PubChem (CID 3020677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).