methyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate

C11H12F3NO3 — CID 171254727

IUPACmethyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@H](N)c1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C11H12F3NO3/c1-18-10(17)5-8(15)7-4-6(11(12,13)14)2-3-9(7)16/h2-4,8,16H,5,15H2,1H3/t8-/m0/s1
InChIKeyGVWDBFWNKMWHKM-QMMMGPOBSA-N
MW263.21 g/mol
LogP1.97
Rot. Bonds3

About methyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate

methyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate (PubChem CID 171254727) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate
PubChem CID171254727
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Namemethyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@H](N)c1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C11H12F3NO3/c1-18-10(17)5-8(15)7-4-6(11(12,13)14)2-3-9(7)16/h2-4,8,16H,5,15H2,1H3/t8-/m0/s1
InChIKeyGVWDBFWNKMWHKM-QMMMGPOBSA-N
XLogP1.97
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171249314
methyl (3R)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171249573
ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171228454
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171208871
methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171245726
ethyl (3R)-3-amino-3-[2-fluoro-4-(trifluoromethyl)phenyl]propanoate
CID 171207391
methyl (3R)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate
CID 171249410
methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate
CID 171239593
methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride
CID 171246307
ethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate
CID 171220684
methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate
CID 66098530

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate (CID 171254727) is methyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate is COC(=O)C[C@H](N)c1cc(C(F)(F)F)ccc1O.
What is the InChIKey of methyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate?
The InChIKey is GVWDBFWNKMWHKM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-18-10(17)5-8(15)7-4-6(11(12,13)14)2-3-9(7)16/h2-4,8,16H,5,15H2,1H3/t8-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate?
methyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate has a molecular weight of 263.21 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 171254727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).