methyl 2-amino-4-(2,6-difluorophenyl)butanoate

C11H13F2NO2 — CID 102346127

IUPACmethyl 2-amino-4-(2,6-difluorophenyl)butanoate
SMILESCOC(=O)C(N)CCc1c(F)cccc1F
InChIInChI=1S/C11H13F2NO2/c1-16-11(15)10(14)6-5-7-8(12)3-2-4-9(7)13/h2-4,10H,5-6,14H2,1H3
InChIKeyUIRRKPYMNFCBFD-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.40
Rot. Bonds4

About methyl 2-amino-4-(2,6-difluorophenyl)butanoate

methyl 2-amino-4-(2,6-difluorophenyl)butanoate (PubChem CID 102346127) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is methyl 2-amino-4-(2,6-difluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(2,6-difluorophenyl)butanoate
PubChem CID102346127
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Namemethyl 2-amino-4-(2,6-difluorophenyl)butanoate
SMILESCOC(=O)C(N)CCc1c(F)cccc1F
InChIInChI=1S/C11H13F2NO2/c1-16-11(15)10(14)6-5-7-8(12)3-2-4-9(7)13/h2-4,10H,5-6,14H2,1H3
InChIKeyUIRRKPYMNFCBFD-UHFFFAOYSA-N
XLogP1.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(2,6-difluorophenyl)butanoate?
The IUPAC name of methyl 2-amino-4-(2,6-difluorophenyl)butanoate (CID 102346127) is methyl 2-amino-4-(2,6-difluorophenyl)butanoate.
What is the SMILES notation for methyl 2-amino-4-(2,6-difluorophenyl)butanoate?
The canonical SMILES for methyl 2-amino-4-(2,6-difluorophenyl)butanoate is COC(=O)C(N)CCc1c(F)cccc1F.
What is the InChIKey of methyl 2-amino-4-(2,6-difluorophenyl)butanoate?
The InChIKey is UIRRKPYMNFCBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-16-11(15)10(14)6-5-7-8(12)3-2-4-9(7)13/h2-4,10H,5-6,14H2,1H3.
What are the key properties of methyl 2-amino-4-(2,6-difluorophenyl)butanoate?
methyl 2-amino-4-(2,6-difluorophenyl)butanoate has a molecular weight of 229.23 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(2,6-difluorophenyl)butanoate is sourced from PubChem (CID 102346127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).