methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate

C13H16F3NO2 — CID 115050962

IUPACmethyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)C(N)C(C)(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2/c1-12(2,10(17)11(18)19-3)8-5-4-6-9(7-8)13(14,15)16/h4-7,10H,17H2,1-3H3
InChIKeyJVLDAYQIEHOPFA-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.48
Rot. Bonds3

About methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate

methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate (PubChem CID 115050962) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate
PubChem CID115050962
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Namemethyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)C(N)C(C)(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2/c1-12(2,10(17)11(18)19-3)8-5-4-6-9(7-8)13(14,15)16/h4-7,10H,17H2,1-3H3
InChIKeyJVLDAYQIEHOPFA-UHFFFAOYSA-N
XLogP2.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxypropanoylamino)-2-[3-(trifluoromethyl)phenyl]propanamide
CID 71977559
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 60691144
methyl 2-(cyclopentylamino)-2-[3-(trifluoromethyl)phenyl]acetate
CID 60998889
(2S)-2-amino-3,3-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 61180251
methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 43405923
methyl 2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60637965
methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate
CID 81092547
methyl 2-(2-methylpropylamino)-2-[3-(trifluoromethyl)phenyl]propanoate
CID 61002525
CID 145487339
CID 145487339
(2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 119736716
methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 43405710

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate (CID 115050962) is methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate is COC(=O)C(N)C(C)(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate?
The InChIKey is JVLDAYQIEHOPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-12(2,10(17)11(18)19-3)8-5-4-6-9(7-8)13(14,15)16/h4-7,10H,17H2,1-3H3.
What are the key properties of methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate?
methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate has a molecular weight of 275.27 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 115050962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).