methyl 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoate

C13H22FNO5 — CID 87708329

IUPACmethyl 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoate
SMILESCCCC(F)OC(=O)C(=O)N(CC)C(CC)C(=O)OC
InChIInChI=1S/C13H22FNO5/c1-5-8-10(14)20-13(18)11(16)15(7-3)9(6-2)12(17)19-4/h9-10H,5-8H2,1-4H3
InChIKeyWRVUALBHFBTGBT-UHFFFAOYSA-N
MW291.32 g/mol
LogP1.43
Rot. Bonds7

About methyl 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoate

methyl 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoate (PubChem CID 87708329) has the molecular formula C13H22FNO5 and a molecular weight of 291.32 g/mol. Its IUPAC name is methyl 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoate
PubChem CID87708329
Molecular FormulaC13H22FNO5
Molecular Weight291.32 g/mol
Exact Mass291.15
IUPAC Namemethyl 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoate
SMILESCCCC(F)OC(=O)C(=O)N(CC)C(CC)C(=O)OC
InChIInChI=1S/C13H22FNO5/c1-5-8-10(14)20-13(18)11(16)15(7-3)9(6-2)12(17)19-4/h9-10H,5-8H2,1-4H3
InChIKeyWRVUALBHFBTGBT-UHFFFAOYSA-N
XLogP1.43
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoate?
The IUPAC name of methyl 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoate (CID 87708329) is methyl 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoate.
What is the SMILES notation for methyl 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoate?
The canonical SMILES for methyl 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoate is CCCC(F)OC(=O)C(=O)N(CC)C(CC)C(=O)OC.
What is the InChIKey of methyl 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoate?
The InChIKey is WRVUALBHFBTGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO5/c1-5-8-10(14)20-13(18)11(16)15(7-3)9(6-2)12(17)19-4/h9-10H,5-8H2,1-4H3.
What are the key properties of methyl 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoate?
methyl 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoate has a molecular weight of 291.32 g/mol, XLogP of 1.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoate is sourced from PubChem (CID 87708329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).