[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-fluorobenzoate

C15H18FNO5 — CID 2433139

IUPAC[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-fluorobenzoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1cccc(F)c1
InChIInChI=1S/C15H18FNO5/c1-2-21-14(19)7-4-8-17-13(18)10-22-15(20)11-5-3-6-12(16)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,17,18)
InChIKeyVOZVHAYUOOXAQC-UHFFFAOYSA-N
MW311.31 g/mol
LogP1.44
Rot. Bonds8

About [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-fluorobenzoate

[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-fluorobenzoate (PubChem CID 2433139) has the molecular formula C15H18FNO5 and a molecular weight of 311.31 g/mol. Its IUPAC name is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-fluorobenzoate
PubChem CID2433139
Molecular FormulaC15H18FNO5
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-fluorobenzoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1cccc(F)c1
InChIInChI=1S/C15H18FNO5/c1-2-21-14(19)7-4-8-17-13(18)10-22-15(20)11-5-3-6-12(16)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,17,18)
InChIKeyVOZVHAYUOOXAQC-UHFFFAOYSA-N
XLogP1.44
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 51.44
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 [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-fluorobenzoate (CID 2433139) is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-fluorobenzoate is CCOC(=O)CCCNC(=O)COC(=O)c1cccc(F)c1.
What is the InChIKey of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is VOZVHAYUOOXAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO5/c1-2-21-14(19)7-4-8-17-13(18)10-22-15(20)11-5-3-6-12(16)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,17,18).
What are the key properties of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-fluorobenzoate?
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 311.31 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-fluorobenzoate is sourced from PubChem (CID 2433139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).