methyl 4-[(4-ethoxy-4-oxobutyl)amino]butanoate

C11H21NO4 — CID 60696484

IUPACmethyl 4-[(4-ethoxy-4-oxobutyl)amino]butanoate
SMILESCCOC(=O)CCCNCCCC(=O)OC
InChIInChI=1S/C11H21NO4/c1-3-16-11(14)7-5-9-12-8-4-6-10(13)15-2/h12H,3-9H2,1-2H3
InChIKeyIPIAXZFXGLVHGE-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.87
Rot. Bonds9

About methyl 4-[(4-ethoxy-4-oxobutyl)amino]butanoate

methyl 4-[(4-ethoxy-4-oxobutyl)amino]butanoate (PubChem CID 60696484) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is methyl 4-[(4-ethoxy-4-oxobutyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-ethoxy-4-oxobutyl)amino]butanoate
PubChem CID60696484
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Namemethyl 4-[(4-ethoxy-4-oxobutyl)amino]butanoate
SMILESCCOC(=O)CCCNCCCC(=O)OC
InChIInChI=1S/C11H21NO4/c1-3-16-11(14)7-5-9-12-8-4-6-10(13)15-2/h12H,3-9H2,1-2H3
InChIKeyIPIAXZFXGLVHGE-UHFFFAOYSA-N
XLogP0.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-ethoxy-4-oxobutyl)amino]butanoate?
The IUPAC name of methyl 4-[(4-ethoxy-4-oxobutyl)amino]butanoate (CID 60696484) is methyl 4-[(4-ethoxy-4-oxobutyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(4-ethoxy-4-oxobutyl)amino]butanoate?
The canonical SMILES for methyl 4-[(4-ethoxy-4-oxobutyl)amino]butanoate is CCOC(=O)CCCNCCCC(=O)OC.
What is the InChIKey of methyl 4-[(4-ethoxy-4-oxobutyl)amino]butanoate?
The InChIKey is IPIAXZFXGLVHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-3-16-11(14)7-5-9-12-8-4-6-10(13)15-2/h12H,3-9H2,1-2H3.
What are the key properties of methyl 4-[(4-ethoxy-4-oxobutyl)amino]butanoate?
methyl 4-[(4-ethoxy-4-oxobutyl)amino]butanoate has a molecular weight of 231.29 g/mol, XLogP of 0.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-ethoxy-4-oxobutyl)amino]butanoate is sourced from PubChem (CID 60696484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).