ethyl 2-(butylamino)-2-oxoacetate

C8H15NO3 — CID 3412787

IUPACethyl 2-(butylamino)-2-oxoacetate
SMILESCCCCNC(=O)C(=O)OCC
InChIInChI=1S/C8H15NO3/c1-3-5-6-9-7(10)8(11)12-4-2/h3-6H2,1-2H3,(H,9,10)
InChIKeyMHAAXYQLMRKDKU-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.47
Rot. Bonds4

About ethyl 2-(butylamino)-2-oxoacetate

ethyl 2-(butylamino)-2-oxoacetate (PubChem CID 3412787) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is ethyl 2-(butylamino)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(butylamino)-2-oxoacetate
PubChem CID3412787
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nameethyl 2-(butylamino)-2-oxoacetate
SMILESCCCCNC(=O)C(=O)OCC
InChIInChI=1S/C8H15NO3/c1-3-5-6-9-7(10)8(11)12-4-2/h3-6H2,1-2H3,(H,9,10)
InChIKeyMHAAXYQLMRKDKU-UHFFFAOYSA-N
XLogP0.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butylamino)-2-oxoacetate?
The IUPAC name of ethyl 2-(butylamino)-2-oxoacetate (CID 3412787) is ethyl 2-(butylamino)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(butylamino)-2-oxoacetate?
The canonical SMILES for ethyl 2-(butylamino)-2-oxoacetate is CCCCNC(=O)C(=O)OCC.
What is the InChIKey of ethyl 2-(butylamino)-2-oxoacetate?
The InChIKey is MHAAXYQLMRKDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-3-5-6-9-7(10)8(11)12-4-2/h3-6H2,1-2H3,(H,9,10).
What are the key properties of ethyl 2-(butylamino)-2-oxoacetate?
ethyl 2-(butylamino)-2-oxoacetate has a molecular weight of 173.21 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butylamino)-2-oxoacetate is sourced from PubChem (CID 3412787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).