butyl 4-(4-fluoro-2-oxopyrrolidin-1-yl)-3-oxobutanoate

C12H18FNO4 — CID 67565124

IUPACbutyl 4-(4-fluoro-2-oxopyrrolidin-1-yl)-3-oxobutanoate
SMILESCCCCOC(=O)CC(=O)CN1CC(F)CC1=O
InChIInChI=1S/C12H18FNO4/c1-2-3-4-18-12(17)6-10(15)8-14-7-9(13)5-11(14)16/h9H,2-8H2,1H3
InChIKeyVGZHMBLKJWMARG-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.86
Rot. Bonds7

About butyl 4-(4-fluoro-2-oxopyrrolidin-1-yl)-3-oxobutanoate

butyl 4-(4-fluoro-2-oxopyrrolidin-1-yl)-3-oxobutanoate (PubChem CID 67565124) has the molecular formula C12H18FNO4 and a molecular weight of 259.28 g/mol. Its IUPAC name is butyl 4-(4-fluoro-2-oxopyrrolidin-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Namebutyl 4-(4-fluoro-2-oxopyrrolidin-1-yl)-3-oxobutanoate
PubChem CID67565124
Molecular FormulaC12H18FNO4
Molecular Weight259.28 g/mol
Exact Mass259.12
IUPAC Namebutyl 4-(4-fluoro-2-oxopyrrolidin-1-yl)-3-oxobutanoate
SMILESCCCCOC(=O)CC(=O)CN1CC(F)CC1=O
InChIInChI=1S/C12H18FNO4/c1-2-3-4-18-12(17)6-10(15)8-14-7-9(13)5-11(14)16/h9H,2-8H2,1H3
InChIKeyVGZHMBLKJWMARG-UHFFFAOYSA-N
XLogP0.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4R)-2-oxo-4-pentylpyrrolidin-1-yl]acetate
CID 68572704
butyl 3-oxodecanoate
CID 101282177
butyl 2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetate
CID 54979342
3-butoxy-3-oxopropanoic acid
CID 21201188
octyl 1-octyl-5-oxopyrrolidine-3-carboxylate
CID 59359662
methyl 2-(2-oxo-4-propylpyrrolidin-1-yl)acetate
CID 104511120
butyl 2-(3-ethyl-4-oxopiperidin-1-yl)acetate
CID 114508947
ethyl 2-(4-amino-2-oxopyrrolidin-1-yl)acetate
CID 53396184
nonyl 2-(2-oxopyrrolidin-1-yl)acetate
CID 10778404
methyl 2-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]acetate
CID 170372389
methyl 2-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]acetate
CID 86316250
butyl 4-oxoazetidine-2-carboxylate
CID 70500424

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-fluoro-2-oxopyrrolidin-1-yl)-3-oxobutanoate?
The IUPAC name of butyl 4-(4-fluoro-2-oxopyrrolidin-1-yl)-3-oxobutanoate (CID 67565124) is butyl 4-(4-fluoro-2-oxopyrrolidin-1-yl)-3-oxobutanoate.
What is the SMILES notation for butyl 4-(4-fluoro-2-oxopyrrolidin-1-yl)-3-oxobutanoate?
The canonical SMILES for butyl 4-(4-fluoro-2-oxopyrrolidin-1-yl)-3-oxobutanoate is CCCCOC(=O)CC(=O)CN1CC(F)CC1=O.
What is the InChIKey of butyl 4-(4-fluoro-2-oxopyrrolidin-1-yl)-3-oxobutanoate?
The InChIKey is VGZHMBLKJWMARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO4/c1-2-3-4-18-12(17)6-10(15)8-14-7-9(13)5-11(14)16/h9H,2-8H2,1H3.
What are the key properties of butyl 4-(4-fluoro-2-oxopyrrolidin-1-yl)-3-oxobutanoate?
butyl 4-(4-fluoro-2-oxopyrrolidin-1-yl)-3-oxobutanoate has a molecular weight of 259.28 g/mol, XLogP of 0.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-fluoro-2-oxopyrrolidin-1-yl)-3-oxobutanoate is sourced from PubChem (CID 67565124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).