methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate

C12H14F3NO3 — CID 95931969

IUPACmethyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(OC)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3/c1-18-10-4-3-7(5-8(10)12(13,14)15)6-9(16)11(17)19-2/h3-5,9H,6,16H2,1-2H3/t9-/m0/s1
InChIKeyMAOLGFXHIHYAKC-VIFPVBQESA-N
MW277.24 g/mol
LogP1.76
Rot. Bonds4

About methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate

methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate (PubChem CID 95931969) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate
PubChem CID95931969
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Namemethyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(OC)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3/c1-18-10-4-3-7(5-8(10)12(13,14)15)6-9(16)11(17)19-2/h3-5,9H,6,16H2,1-2H3/t9-/m0/s1
InChIKeyMAOLGFXHIHYAKC-VIFPVBQESA-N
XLogP1.76
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 171238216
methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 171238295
1-[4-methoxy-3-(trifluoromethyl)phenyl]propan-2-ol
CID 117339948
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
CID 170883282
2-amino-3-(3-tert-butyl-4-methoxyphenyl)propanamide
CID 116850832
methyl 2-amino-3-[3-methoxy-4-(2-methoxyethoxy)phenyl]propanoate
CID 170884561
methyl 3-[3-(acetyloxymethyl)-4-methoxyphenyl]-2-aminopropanoate
CID 170883870
methyl 2-[4-(2-aminopropyl)-2-(trifluoromethyl)phenoxy]acetate
CID 63320686
N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 117315144
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one
CID 151393915
methyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate
CID 170883863

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate (CID 95931969) is methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(OC)c(C(F)(F)F)c1.
What is the InChIKey of methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is MAOLGFXHIHYAKC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-18-10-4-3-7(5-8(10)12(13,14)15)6-9(16)11(17)19-2/h3-5,9H,6,16H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate?
methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 277.24 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 95931969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).