methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate

C11H12F3NO2 — CID 10922854

IUPACmethyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
SMILESCOC(=O)[C@](N)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-17-9(16)10(15,11(12,13)14)7-8-5-3-2-4-6-8/h2-6H,7,15H2,1H3/t10-/m1/s1
InChIKeyXQERQOFFMFOSES-SNVBAGLBSA-N
MW247.22 g/mol
LogP1.66
Rot. Bonds3

About methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate

methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate (PubChem CID 10922854) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
PubChem CID10922854
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Namemethyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
SMILESCOC(=O)[C@](N)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-17-9(16)10(15,11(12,13)14)7-8-5-3-2-4-6-8/h2-6H,7,15H2,1H3/t10-/m1/s1
InChIKeyXQERQOFFMFOSES-SNVBAGLBSA-N
XLogP1.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 56840522
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
(2R)-2-amino-2-benzyl-3,3,3-trifluoropropanamide
CID 135070263
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate
CID 134588871
methyl (2S)-2-amino-2-benzyl-3,3-difluoropropanoate;hydrochloride
CID 66973368
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
3-O-tert-butyl 1-O-methyl (2S)-2-benzyl-2-fluoropropanedioate
CID 101455411
3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate
CID 25265203
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate?
The IUPAC name of methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate (CID 10922854) is methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate is COC(=O)[C@](N)(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate?
The InChIKey is XQERQOFFMFOSES-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-17-9(16)10(15,11(12,13)14)7-8-5-3-2-4-6-8/h2-6H,7,15H2,1H3/t10-/m1/s1.
What are the key properties of methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate?
methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate has a molecular weight of 247.22 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate is sourced from PubChem (CID 10922854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).