methyl (2S)-4-fluoro-2-(2-fluoroethylamino)butanoate

C7H13F2NO2 — CID 163914015

IUPACmethyl (2S)-4-fluoro-2-(2-fluoroethylamino)butanoate
SMILESCOC(=O)[C@H](CCF)NCCF
InChIInChI=1S/C7H13F2NO2/c1-12-7(11)6(2-3-8)10-5-4-9/h6,10H,2-5H2,1H3/t6-/m0/s1
InChIKeyQUQLEPCUSMBJTM-LURJTMIESA-N
MW181.18 g/mol
LogP0.45
Rot. Bonds6

About methyl (2S)-4-fluoro-2-(2-fluoroethylamino)butanoate

methyl (2S)-4-fluoro-2-(2-fluoroethylamino)butanoate (PubChem CID 163914015) has the molecular formula C7H13F2NO2 and a molecular weight of 181.18 g/mol. Its IUPAC name is methyl (2S)-4-fluoro-2-(2-fluoroethylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-fluoro-2-(2-fluoroethylamino)butanoate
PubChem CID163914015
Molecular FormulaC7H13F2NO2
Molecular Weight181.18 g/mol
Exact Mass181.09
IUPAC Namemethyl (2S)-4-fluoro-2-(2-fluoroethylamino)butanoate
SMILESCOC(=O)[C@H](CCF)NCCF
InChIInChI=1S/C7H13F2NO2/c1-12-7(11)6(2-3-8)10-5-4-9/h6,10H,2-5H2,1H3/t6-/m0/s1
InChIKeyQUQLEPCUSMBJTM-LURJTMIESA-N
XLogP0.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-fluoro-2-(2-fluoroethylamino)butanoate?
The IUPAC name of methyl (2S)-4-fluoro-2-(2-fluoroethylamino)butanoate (CID 163914015) is methyl (2S)-4-fluoro-2-(2-fluoroethylamino)butanoate.
What is the SMILES notation for methyl (2S)-4-fluoro-2-(2-fluoroethylamino)butanoate?
The canonical SMILES for methyl (2S)-4-fluoro-2-(2-fluoroethylamino)butanoate is COC(=O)[C@H](CCF)NCCF.
What is the InChIKey of methyl (2S)-4-fluoro-2-(2-fluoroethylamino)butanoate?
The InChIKey is QUQLEPCUSMBJTM-LURJTMIESA-N. The full InChI is InChI=1S/C7H13F2NO2/c1-12-7(11)6(2-3-8)10-5-4-9/h6,10H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of methyl (2S)-4-fluoro-2-(2-fluoroethylamino)butanoate?
methyl (2S)-4-fluoro-2-(2-fluoroethylamino)butanoate has a molecular weight of 181.18 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-fluoro-2-(2-fluoroethylamino)butanoate is sourced from PubChem (CID 163914015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).