ethyl 3-[(4-ethoxy-4-oxobutyl)amino]-2-fluoro-2-methylpropanoate

C12H22FNO4 — CID 144890486

IUPACethyl 3-[(4-ethoxy-4-oxobutyl)amino]-2-fluoro-2-methylpropanoate
SMILESCCOC(=O)CCCNCC(C)(F)C(=O)OCC
InChIInChI=1S/C12H22FNO4/c1-4-17-10(15)7-6-8-14-9-12(3,13)11(16)18-5-2/h14H,4-9H2,1-3H3
InChIKeyOAFJHCYUWDGVMM-UHFFFAOYSA-N
MW263.31 g/mol
LogP1.21
Rot. Bonds9

About ethyl 3-[(4-ethoxy-4-oxobutyl)amino]-2-fluoro-2-methylpropanoate

ethyl 3-[(4-ethoxy-4-oxobutyl)amino]-2-fluoro-2-methylpropanoate (PubChem CID 144890486) has the molecular formula C12H22FNO4 and a molecular weight of 263.31 g/mol. Its IUPAC name is ethyl 3-[(4-ethoxy-4-oxobutyl)amino]-2-fluoro-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(4-ethoxy-4-oxobutyl)amino]-2-fluoro-2-methylpropanoate
PubChem CID144890486
Molecular FormulaC12H22FNO4
Molecular Weight263.31 g/mol
Exact Mass263.15
IUPAC Nameethyl 3-[(4-ethoxy-4-oxobutyl)amino]-2-fluoro-2-methylpropanoate
SMILESCCOC(=O)CCCNCC(C)(F)C(=O)OCC
InChIInChI=1S/C12H22FNO4/c1-4-17-10(15)7-6-8-14-9-12(3,13)11(16)18-5-2/h14H,4-9H2,1-3H3
InChIKeyOAFJHCYUWDGVMM-UHFFFAOYSA-N
XLogP1.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 51.21
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 ethyl 3-[(4-ethoxy-4-oxobutyl)amino]-2-fluoro-2-methylpropanoate?
The IUPAC name of ethyl 3-[(4-ethoxy-4-oxobutyl)amino]-2-fluoro-2-methylpropanoate (CID 144890486) is ethyl 3-[(4-ethoxy-4-oxobutyl)amino]-2-fluoro-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[(4-ethoxy-4-oxobutyl)amino]-2-fluoro-2-methylpropanoate?
The canonical SMILES for ethyl 3-[(4-ethoxy-4-oxobutyl)amino]-2-fluoro-2-methylpropanoate is CCOC(=O)CCCNCC(C)(F)C(=O)OCC.
What is the InChIKey of ethyl 3-[(4-ethoxy-4-oxobutyl)amino]-2-fluoro-2-methylpropanoate?
The InChIKey is OAFJHCYUWDGVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO4/c1-4-17-10(15)7-6-8-14-9-12(3,13)11(16)18-5-2/h14H,4-9H2,1-3H3.
What are the key properties of ethyl 3-[(4-ethoxy-4-oxobutyl)amino]-2-fluoro-2-methylpropanoate?
ethyl 3-[(4-ethoxy-4-oxobutyl)amino]-2-fluoro-2-methylpropanoate has a molecular weight of 263.31 g/mol, XLogP of 1.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-ethoxy-4-oxobutyl)amino]-2-fluoro-2-methylpropanoate is sourced from PubChem (CID 144890486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).