benzyl 3,3-difluoro-2-hydroxy-4-(methylamino)butanoate

C12H15F2NO3 — CID 68931235

IUPACbenzyl 3,3-difluoro-2-hydroxy-4-(methylamino)butanoate
SMILESCNCC(F)(F)C(O)C(=O)OCc1ccccc1
InChIInChI=1S/C12H15F2NO3/c1-15-8-12(13,14)10(16)11(17)18-7-9-5-3-2-4-6-9/h2-6,10,15-16H,7-8H2,1H3
InChIKeyWPAMKOYPTGNXCE-UHFFFAOYSA-N
MW259.25 g/mol
LogP0.95
Rot. Bonds6

About benzyl 3,3-difluoro-2-hydroxy-4-(methylamino)butanoate

benzyl 3,3-difluoro-2-hydroxy-4-(methylamino)butanoate (PubChem CID 68931235) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is benzyl 3,3-difluoro-2-hydroxy-4-(methylamino)butanoate.

Molecular Properties

Compound Namebenzyl 3,3-difluoro-2-hydroxy-4-(methylamino)butanoate
PubChem CID68931235
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Namebenzyl 3,3-difluoro-2-hydroxy-4-(methylamino)butanoate
SMILESCNCC(F)(F)C(O)C(=O)OCc1ccccc1
InChIInChI=1S/C12H15F2NO3/c1-15-8-12(13,14)10(16)11(17)18-7-9-5-3-2-4-6-9/h2-6,10,15-16H,7-8H2,1H3
InChIKeyWPAMKOYPTGNXCE-UHFFFAOYSA-N
XLogP0.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid
CID 161313250
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl (2R)-2-amino-3-(methylamino)propanoate
CID 95383646
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid
CID 141229055
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
benzyl (2S)-2-(methylamino)propanoate;molecular hydrogen
CID 144967680

Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-difluoro-2-hydroxy-4-(methylamino)butanoate?
The IUPAC name of benzyl 3,3-difluoro-2-hydroxy-4-(methylamino)butanoate (CID 68931235) is benzyl 3,3-difluoro-2-hydroxy-4-(methylamino)butanoate.
What is the SMILES notation for benzyl 3,3-difluoro-2-hydroxy-4-(methylamino)butanoate?
The canonical SMILES for benzyl 3,3-difluoro-2-hydroxy-4-(methylamino)butanoate is CNCC(F)(F)C(O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3,3-difluoro-2-hydroxy-4-(methylamino)butanoate?
The InChIKey is WPAMKOYPTGNXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-15-8-12(13,14)10(16)11(17)18-7-9-5-3-2-4-6-9/h2-6,10,15-16H,7-8H2,1H3.
What are the key properties of benzyl 3,3-difluoro-2-hydroxy-4-(methylamino)butanoate?
benzyl 3,3-difluoro-2-hydroxy-4-(methylamino)butanoate has a molecular weight of 259.25 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,3-difluoro-2-hydroxy-4-(methylamino)butanoate is sourced from PubChem (CID 68931235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).