benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate

C12H15F2NO3 — CID 67991507

IUPACbenzyl (2S)-2-amino-4-(difluoromethoxy)butanoate
SMILESN[C@@H](CCOC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C12H15F2NO3/c13-12(14)17-7-6-10(15)11(16)18-8-9-4-2-1-3-5-9/h1-5,10,12H,6-8,15H2/t10-/m0/s1
InChIKeyIUGKQEGGLMANAI-JTQLQIEISA-N
MW259.25 g/mol
LogP1.69
Rot. Bonds7

About benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate

benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate (PubChem CID 67991507) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-4-(difluoromethoxy)butanoate
PubChem CID67991507
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Namebenzyl (2S)-2-amino-4-(difluoromethoxy)butanoate
SMILESN[C@@H](CCOC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C12H15F2NO3/c13-12(14)17-7-6-10(15)11(16)18-8-9-4-2-1-3-5-9/h1-5,10,12H,6-8,15H2/t10-/m0/s1
InChIKeyIUGKQEGGLMANAI-JTQLQIEISA-N
XLogP1.69
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate;benzyl (2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoate
CID 162137685
benzyl 2-amino-4-methoxybutanoate
CID 62479875
benzyl 2-amino-4-phenoxybutanoate
CID 174617727
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
benzyl (2S)-2-amino-4-bromobutanoate
CID 67264849
benzyl 2-amino-4-bromobutanoate
CID 18467389
benzyl 2-amino-4-iodobutanoate
CID 141050594
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944
benzyl 2,3-diaminopropanoate
CID 19891176
(4R)-4-amino-5-oxo-5-phenylmethoxypentanoate
CID 53249735
benzyl (2S)-2-amino-4-methylsulfonylbutanoate
CID 22869170

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate?
The IUPAC name of benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate (CID 67991507) is benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate.
What is the SMILES notation for benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate?
The canonical SMILES for benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate is N[C@@H](CCOC(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate?
The InChIKey is IUGKQEGGLMANAI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15F2NO3/c13-12(14)17-7-6-10(15)11(16)18-8-9-4-2-1-3-5-9/h1-5,10,12H,6-8,15H2/t10-/m0/s1.
What are the key properties of benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate?
benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate has a molecular weight of 259.25 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate is sourced from PubChem (CID 67991507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).