methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride

C11H12ClF4NO3 — CID 171255740

IUPACmethyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1c(C(F)(F)F)ccc(F)c1O.Cl
InChIInChI=1S/C11H11F4NO3.ClH/c1-19-8(17)4-7(16)9-5(11(13,14)15)2-3-6(12)10(9)18;/h2-3,7,18H,4,16H2,1H3;1H/t7-;/m0./s1
InChIKeyXUMREUPVINFSQK-FJXQXJEOSA-N
MW317.67 g/mol
LogP2.53
Rot. Bonds3

About methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride

methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride (PubChem CID 171255740) has the molecular formula C11H12ClF4NO3 and a molecular weight of 317.67 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride
PubChem CID171255740
Molecular FormulaC11H12ClF4NO3
Molecular Weight317.67 g/mol
Exact Mass317.04
IUPAC Namemethyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1c(C(F)(F)F)ccc(F)c1O.Cl
InChIInChI=1S/C11H11F4NO3.ClH/c1-19-8(17)4-7(16)9-5(11(13,14)15)2-3-6(12)10(9)18;/h2-3,7,18H,4,16H2,1H3;1H/t7-;/m0./s1
InChIKeyXUMREUPVINFSQK-FJXQXJEOSA-N
XLogP2.53
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.67
LogP ≤ 52.53
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 (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
CID 171255683
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259131
methyl (3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]propanoate
CID 171242740
2-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259092
methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171240523
2-[(1S)-1-amino-2-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259080
2-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 131292479
methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79020632
2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 66517829
methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate
CID 171241363
methyl (3R)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate
CID 171249410
methyl (3R)-3-amino-3-(3-bromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 171256964

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride (CID 171255740) is methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride is COC(=O)C[C@H](N)c1c(C(F)(F)F)ccc(F)c1O.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The InChIKey is XUMREUPVINFSQK-FJXQXJEOSA-N. The full InChI is InChI=1S/C11H11F4NO3.ClH/c1-19-8(17)4-7(16)9-5(11(13,14)15)2-3-6(12)10(9)18;/h2-3,7,18H,4,16H2,1H3;1H/t7-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride?
methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride has a molecular weight of 317.67 g/mol, XLogP of 2.53, 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-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 171255740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).