methyl (2S)-2-amino-3,3-difluoropentanoate

C6H11F2NO2 — CID 131230044

IUPACmethyl (2S)-2-amino-3,3-difluoropentanoate
SMILESCCC(F)(F)[C@@H](N)C(=O)OC
InChIInChI=1S/C6H11F2NO2/c1-3-6(7,8)4(9)5(10)11-2/h4H,3,9H2,1-2H3/t4-/m0/s1
InChIKeyJIYXZBJWUUFDFW-BYPYZUCNSA-N
MW167.16 g/mol
LogP0.53
Rot. Bonds3

About methyl (2S)-2-amino-3,3-difluoropentanoate

methyl (2S)-2-amino-3,3-difluoropentanoate (PubChem CID 131230044) has the molecular formula C6H11F2NO2 and a molecular weight of 167.16 g/mol. Its IUPAC name is methyl (2S)-2-amino-3,3-difluoropentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3,3-difluoropentanoate
PubChem CID131230044
Molecular FormulaC6H11F2NO2
Molecular Weight167.16 g/mol
Exact Mass167.08
IUPAC Namemethyl (2S)-2-amino-3,3-difluoropentanoate
SMILESCCC(F)(F)[C@@H](N)C(=O)OC
InChIInChI=1S/C6H11F2NO2/c1-3-6(7,8)4(9)5(10)11-2/h4H,3,9H2,1-2H3/t4-/m0/s1
InChIKeyJIYXZBJWUUFDFW-BYPYZUCNSA-N
XLogP0.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3,3-difluoropentanoate?
The IUPAC name of methyl (2S)-2-amino-3,3-difluoropentanoate (CID 131230044) is methyl (2S)-2-amino-3,3-difluoropentanoate.
What is the SMILES notation for methyl (2S)-2-amino-3,3-difluoropentanoate?
The canonical SMILES for methyl (2S)-2-amino-3,3-difluoropentanoate is CCC(F)(F)[C@@H](N)C(=O)OC.
What is the InChIKey of methyl (2S)-2-amino-3,3-difluoropentanoate?
The InChIKey is JIYXZBJWUUFDFW-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H11F2NO2/c1-3-6(7,8)4(9)5(10)11-2/h4H,3,9H2,1-2H3/t4-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3,3-difluoropentanoate?
methyl (2S)-2-amino-3,3-difluoropentanoate has a molecular weight of 167.16 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3,3-difluoropentanoate is sourced from PubChem (CID 131230044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).