2-oxoethyl 2-(aminomethyl)butanoate

C7H13NO3 — CID 156905587

IUPAC2-oxoethyl 2-(aminomethyl)butanoate
SMILESCCC(CN)C(=O)OCC=O
InChIInChI=1S/C7H13NO3/c1-2-6(5-8)7(10)11-4-3-9/h3,6H,2,4-5,8H2,1H3
InChIKeyXHWHUCOZXOQMIX-UHFFFAOYSA-N
MW159.18 g/mol
LogP-0.29
Rot. Bonds5

About 2-oxoethyl 2-(aminomethyl)butanoate

2-oxoethyl 2-(aminomethyl)butanoate (PubChem CID 156905587) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 2-oxoethyl 2-(aminomethyl)butanoate.

Molecular Properties

Compound Name2-oxoethyl 2-(aminomethyl)butanoate
PubChem CID156905587
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name2-oxoethyl 2-(aminomethyl)butanoate
SMILESCCC(CN)C(=O)OCC=O
InChIInChI=1S/C7H13NO3/c1-2-6(5-8)7(10)11-4-3-9/h3,6H,2,4-5,8H2,1H3
InChIKeyXHWHUCOZXOQMIX-UHFFFAOYSA-N
XLogP-0.29
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxoethyl 2-(aminomethyl)butanoate?
The IUPAC name of 2-oxoethyl 2-(aminomethyl)butanoate (CID 156905587) is 2-oxoethyl 2-(aminomethyl)butanoate.
What is the SMILES notation for 2-oxoethyl 2-(aminomethyl)butanoate?
The canonical SMILES for 2-oxoethyl 2-(aminomethyl)butanoate is CCC(CN)C(=O)OCC=O.
What is the InChIKey of 2-oxoethyl 2-(aminomethyl)butanoate?
The InChIKey is XHWHUCOZXOQMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-2-6(5-8)7(10)11-4-3-9/h3,6H,2,4-5,8H2,1H3.
What are the key properties of 2-oxoethyl 2-(aminomethyl)butanoate?
2-oxoethyl 2-(aminomethyl)butanoate has a molecular weight of 159.18 g/mol, XLogP of -0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl 2-(aminomethyl)butanoate is sourced from PubChem (CID 156905587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).