methyl (2Z)-2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate

C14H23F2NO3 — CID 71722162

IUPACmethyl (2Z)-2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate
SMILESCCCCN(/C=C(\C(=O)OC)C(=O)C(F)F)CCCC
InChIInChI=1S/C14H23F2NO3/c1-4-6-8-17(9-7-5-2)10-11(14(19)20-3)12(18)13(15)16/h10,13H,4-9H2,1-3H3/b11-10-
InChIKeyLCDNAQXUCWVLAE-KHPPLWFESA-N
MW291.34 g/mol
LogP2.78
Rot. Bonds10

About methyl (2Z)-2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate

methyl (2Z)-2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate (PubChem CID 71722162) has the molecular formula C14H23F2NO3 and a molecular weight of 291.34 g/mol. Its IUPAC name is methyl (2Z)-2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate
PubChem CID71722162
Molecular FormulaC14H23F2NO3
Molecular Weight291.34 g/mol
Exact Mass291.16
IUPAC Namemethyl (2Z)-2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate
SMILESCCCCN(/C=C(\C(=O)OC)C(=O)C(F)F)CCCC
InChIInChI=1S/C14H23F2NO3/c1-4-6-8-17(9-7-5-2)10-11(14(19)20-3)12(18)13(15)16/h10,13H,4-9H2,1-3H3/b11-10-
InChIKeyLCDNAQXUCWVLAE-KHPPLWFESA-N
XLogP2.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoate
CID 129202017
methyl 4,4-difluoro-2-(methoxymethylidene)-3-oxobutanoate
CID 144942473
2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoic acid
CID 154634157
methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 75481592
methyl (2Z)-2-(dimethylaminomethylidene)-5,5-difluoro-4-methyl-3-oxoheptanoate
CID 174615766
N,N-dibutylbutan-1-amine;methyl hydrogen carbonate
CID 175024513
methyl N-butyl-N-hydroxycarbamate
CID 87729012
(Z)-2-cyano-3-(dibutylamino)-N-propan-2-ylprop-2-enamide
CID 108829642
methyl (2Z,4E)-2-acetyl-5-(dipropylamino)penta-2,4-dienoate
CID 2248011
methyl 2-(dibutylamino)-2-hydroxyacetate
CID 139781491
methyl 5,5-difluoro-3-methyl-2,4-dioxopentanoate
CID 115353612
methyl 4-[[butyl(formyl)amino]methyl]benzoate
CID 146670056

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate?
The IUPAC name of methyl (2Z)-2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate (CID 71722162) is methyl (2Z)-2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate.
What is the SMILES notation for methyl (2Z)-2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate?
The canonical SMILES for methyl (2Z)-2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate is CCCCN(/C=C(\C(=O)OC)C(=O)C(F)F)CCCC.
What is the InChIKey of methyl (2Z)-2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate?
The InChIKey is LCDNAQXUCWVLAE-KHPPLWFESA-N. The full InChI is InChI=1S/C14H23F2NO3/c1-4-6-8-17(9-7-5-2)10-11(14(19)20-3)12(18)13(15)16/h10,13H,4-9H2,1-3H3/b11-10-.
What are the key properties of methyl (2Z)-2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate?
methyl (2Z)-2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate has a molecular weight of 291.34 g/mol, XLogP of 2.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate is sourced from PubChem (CID 71722162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).