methyl (2S)-2-amino-4,4-difluoro-6-methylheptanoate

C9H17F2NO2 — CID 58350216

IUPACmethyl (2S)-2-amino-4,4-difluoro-6-methylheptanoate
SMILESCOC(=O)[C@@H](N)CC(F)(F)CC(C)C
InChIInChI=1S/C9H17F2NO2/c1-6(2)4-9(10,11)5-7(12)8(13)14-3/h6-7H,4-5,12H2,1-3H3/t7-/m0/s1
InChIKeyXFECTQXSZBCJGI-ZETCQYMHSA-N
MW209.24 g/mol
LogP1.56
Rot. Bonds5

About methyl (2S)-2-amino-4,4-difluoro-6-methylheptanoate

methyl (2S)-2-amino-4,4-difluoro-6-methylheptanoate (PubChem CID 58350216) has the molecular formula C9H17F2NO2 and a molecular weight of 209.24 g/mol. Its IUPAC name is methyl (2S)-2-amino-4,4-difluoro-6-methylheptanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-4,4-difluoro-6-methylheptanoate
PubChem CID58350216
Molecular FormulaC9H17F2NO2
Molecular Weight209.24 g/mol
Exact Mass209.12
IUPAC Namemethyl (2S)-2-amino-4,4-difluoro-6-methylheptanoate
SMILESCOC(=O)[C@@H](N)CC(F)(F)CC(C)C
InChIInChI=1S/C9H17F2NO2/c1-6(2)4-9(10,11)5-7(12)8(13)14-3/h6-7H,4-5,12H2,1-3H3/t7-/m0/s1
InChIKeyXFECTQXSZBCJGI-ZETCQYMHSA-N
XLogP1.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.56
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-4,4-difluoro-6-methylheptanoate?
The IUPAC name of methyl (2S)-2-amino-4,4-difluoro-6-methylheptanoate (CID 58350216) is methyl (2S)-2-amino-4,4-difluoro-6-methylheptanoate.
What is the SMILES notation for methyl (2S)-2-amino-4,4-difluoro-6-methylheptanoate?
The canonical SMILES for methyl (2S)-2-amino-4,4-difluoro-6-methylheptanoate is COC(=O)[C@@H](N)CC(F)(F)CC(C)C.
What is the InChIKey of methyl (2S)-2-amino-4,4-difluoro-6-methylheptanoate?
The InChIKey is XFECTQXSZBCJGI-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17F2NO2/c1-6(2)4-9(10,11)5-7(12)8(13)14-3/h6-7H,4-5,12H2,1-3H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-amino-4,4-difluoro-6-methylheptanoate?
methyl (2S)-2-amino-4,4-difluoro-6-methylheptanoate has a molecular weight of 209.24 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-4,4-difluoro-6-methylheptanoate is sourced from PubChem (CID 58350216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).