methyl (2S)-2-amino-3,4,7-trifluoro-6-hydroxyheptanoate

C8H14F3NO3 — CID 175539539

IUPACmethyl (2S)-2-amino-3,4,7-trifluoro-6-hydroxyheptanoate
SMILESCOC(=O)[C@H](N)C(F)C(F)CC(O)CF
InChIInChI=1S/C8H14F3NO3/c1-15-8(14)7(12)6(11)5(10)2-4(13)3-9/h4-7,13H,2-3,12H2,1H3/t4?,5?,6?,7-/m1/s1
InChIKeyHSGDZFDEZSCMAK-MXFXWPKCSA-N
MW229.20 g/mol
LogP-0.12
Rot. Bonds6

About methyl (2S)-2-amino-3,4,7-trifluoro-6-hydroxyheptanoate

methyl (2S)-2-amino-3,4,7-trifluoro-6-hydroxyheptanoate (PubChem CID 175539539) has the molecular formula C8H14F3NO3 and a molecular weight of 229.20 g/mol. Its IUPAC name is methyl (2S)-2-amino-3,4,7-trifluoro-6-hydroxyheptanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3,4,7-trifluoro-6-hydroxyheptanoate
PubChem CID175539539
Molecular FormulaC8H14F3NO3
Molecular Weight229.20 g/mol
Exact Mass229.09
IUPAC Namemethyl (2S)-2-amino-3,4,7-trifluoro-6-hydroxyheptanoate
SMILESCOC(=O)[C@H](N)C(F)C(F)CC(O)CF
InChIInChI=1S/C8H14F3NO3/c1-15-8(14)7(12)6(11)5(10)2-4(13)3-9/h4-7,13H,2-3,12H2,1H3/t4?,5?,6?,7-/m1/s1
InChIKeyHSGDZFDEZSCMAK-MXFXWPKCSA-N
XLogP-0.12
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-amino-3,4,7-trifluoro-6-hydroxyheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3,4,7-trifluoro-6-hydroxyheptanoate?
The IUPAC name of methyl (2S)-2-amino-3,4,7-trifluoro-6-hydroxyheptanoate (CID 175539539) is methyl (2S)-2-amino-3,4,7-trifluoro-6-hydroxyheptanoate.
What is the SMILES notation for methyl (2S)-2-amino-3,4,7-trifluoro-6-hydroxyheptanoate?
The canonical SMILES for methyl (2S)-2-amino-3,4,7-trifluoro-6-hydroxyheptanoate is COC(=O)[C@H](N)C(F)C(F)CC(O)CF.
What is the InChIKey of methyl (2S)-2-amino-3,4,7-trifluoro-6-hydroxyheptanoate?
The InChIKey is HSGDZFDEZSCMAK-MXFXWPKCSA-N. The full InChI is InChI=1S/C8H14F3NO3/c1-15-8(14)7(12)6(11)5(10)2-4(13)3-9/h4-7,13H,2-3,12H2,1H3/t4?,5?,6?,7-/m1/s1.
What are the key properties of methyl (2S)-2-amino-3,4,7-trifluoro-6-hydroxyheptanoate?
methyl (2S)-2-amino-3,4,7-trifluoro-6-hydroxyheptanoate has a molecular weight of 229.20 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3,4,7-trifluoro-6-hydroxyheptanoate is sourced from PubChem (CID 175539539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).