diethyl 2-fluoro-3-(methylamino)butanedioate

C9H16FNO4 — CID 83854508

IUPACdiethyl 2-fluoro-3-(methylamino)butanedioate
SMILESCCOC(=O)C(F)C(NC)C(=O)OCC
InChIInChI=1S/C9H16FNO4/c1-4-14-8(12)6(10)7(11-3)9(13)15-5-2/h6-7,11H,4-5H2,1-3H3
InChIKeyVNELYHLLZLBGOU-UHFFFAOYSA-N
MW221.23 g/mol
LogP0.04
Rot. Bonds6

About diethyl 2-fluoro-3-(methylamino)butanedioate

diethyl 2-fluoro-3-(methylamino)butanedioate (PubChem CID 83854508) has the molecular formula C9H16FNO4 and a molecular weight of 221.23 g/mol. Its IUPAC name is diethyl 2-fluoro-3-(methylamino)butanedioate.

Molecular Properties

Compound Namediethyl 2-fluoro-3-(methylamino)butanedioate
PubChem CID83854508
Molecular FormulaC9H16FNO4
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Namediethyl 2-fluoro-3-(methylamino)butanedioate
SMILESCCOC(=O)C(F)C(NC)C(=O)OCC
InChIInChI=1S/C9H16FNO4/c1-4-14-8(12)6(10)7(11-3)9(13)15-5-2/h6-7,11H,4-5H2,1-3H3
InChIKeyVNELYHLLZLBGOU-UHFFFAOYSA-N
XLogP0.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-fluoro-3-(methylamino)butanedioate?
The IUPAC name of diethyl 2-fluoro-3-(methylamino)butanedioate (CID 83854508) is diethyl 2-fluoro-3-(methylamino)butanedioate.
What is the SMILES notation for diethyl 2-fluoro-3-(methylamino)butanedioate?
The canonical SMILES for diethyl 2-fluoro-3-(methylamino)butanedioate is CCOC(=O)C(F)C(NC)C(=O)OCC.
What is the InChIKey of diethyl 2-fluoro-3-(methylamino)butanedioate?
The InChIKey is VNELYHLLZLBGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO4/c1-4-14-8(12)6(10)7(11-3)9(13)15-5-2/h6-7,11H,4-5H2,1-3H3.
What are the key properties of diethyl 2-fluoro-3-(methylamino)butanedioate?
diethyl 2-fluoro-3-(methylamino)butanedioate has a molecular weight of 221.23 g/mol, XLogP of 0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-fluoro-3-(methylamino)butanedioate is sourced from PubChem (CID 83854508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).