methyl (2Z)-2-(diethylaminomethylidene)-4-fluoro-3-oxobutanoate

C10H16FNO3 — CID 129202010

IUPACmethyl (2Z)-2-(diethylaminomethylidene)-4-fluoro-3-oxobutanoate
SMILESCCN(/C=C(/C(=O)CF)C(=O)OC)CC
InChIInChI=1S/C10H16FNO3/c1-4-12(5-2)7-8(9(13)6-11)10(14)15-3/h7H,4-6H2,1-3H3/b8-7-
InChIKeyDCGRFUJBUKIUOJ-FPLPWBNLSA-N
MW217.24 g/mol
LogP0.92
Rot. Bonds6

About methyl (2Z)-2-(diethylaminomethylidene)-4-fluoro-3-oxobutanoate

methyl (2Z)-2-(diethylaminomethylidene)-4-fluoro-3-oxobutanoate (PubChem CID 129202010) has the molecular formula C10H16FNO3 and a molecular weight of 217.24 g/mol. Its IUPAC name is methyl (2Z)-2-(diethylaminomethylidene)-4-fluoro-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-(diethylaminomethylidene)-4-fluoro-3-oxobutanoate
PubChem CID129202010
Molecular FormulaC10H16FNO3
Molecular Weight217.24 g/mol
Exact Mass217.11
IUPAC Namemethyl (2Z)-2-(diethylaminomethylidene)-4-fluoro-3-oxobutanoate
SMILESCCN(/C=C(/C(=O)CF)C(=O)OC)CC
InChIInChI=1S/C10H16FNO3/c1-4-12(5-2)7-8(9(13)6-11)10(14)15-3/h7H,4-6H2,1-3H3/b8-7-
InChIKeyDCGRFUJBUKIUOJ-FPLPWBNLSA-N
XLogP0.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 50.92
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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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(diethylaminomethylidene)-4-fluoro-3-oxobutanoate?
The IUPAC name of methyl (2Z)-2-(diethylaminomethylidene)-4-fluoro-3-oxobutanoate (CID 129202010) is methyl (2Z)-2-(diethylaminomethylidene)-4-fluoro-3-oxobutanoate.
What is the SMILES notation for methyl (2Z)-2-(diethylaminomethylidene)-4-fluoro-3-oxobutanoate?
The canonical SMILES for methyl (2Z)-2-(diethylaminomethylidene)-4-fluoro-3-oxobutanoate is CCN(/C=C(/C(=O)CF)C(=O)OC)CC.
What is the InChIKey of methyl (2Z)-2-(diethylaminomethylidene)-4-fluoro-3-oxobutanoate?
The InChIKey is DCGRFUJBUKIUOJ-FPLPWBNLSA-N. The full InChI is InChI=1S/C10H16FNO3/c1-4-12(5-2)7-8(9(13)6-11)10(14)15-3/h7H,4-6H2,1-3H3/b8-7-.
What are the key properties of methyl (2Z)-2-(diethylaminomethylidene)-4-fluoro-3-oxobutanoate?
methyl (2Z)-2-(diethylaminomethylidene)-4-fluoro-3-oxobutanoate has a molecular weight of 217.24 g/mol, XLogP of 0.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(diethylaminomethylidene)-4-fluoro-3-oxobutanoate is sourced from PubChem (CID 129202010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).