methyl (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride

C11H13ClF3NO3 — CID 171243050

IUPACmethyl (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1ccccc1OC(F)(F)F.Cl
InChIInChI=1S/C11H12F3NO3.ClH/c1-17-10(16)6-8(15)7-4-2-3-5-9(7)18-11(12,13)14;/h2-5,8H,6,15H2,1H3;1H/t8-;/m0./s1
InChIKeyPLLZFQDTIKAPLL-QRPNPIFTSA-N
MW299.68 g/mol
LogP2.57
Rot. Bonds4

About methyl (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride

methyl (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride (PubChem CID 171243050) has the molecular formula C11H13ClF3NO3 and a molecular weight of 299.68 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
PubChem CID171243050
Molecular FormulaC11H13ClF3NO3
Molecular Weight299.68 g/mol
Exact Mass299.05
IUPAC Namemethyl (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1ccccc1OC(F)(F)F.Cl
InChIInChI=1S/C11H12F3NO3.ClH/c1-17-10(16)6-8(15)7-4-2-3-5-9(7)18-11(12,13)14;/h2-5,8H,6,15H2,1H3;1H/t8-;/m0./s1
InChIKeyPLLZFQDTIKAPLL-QRPNPIFTSA-N
XLogP2.57
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.68
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171249783
methyl 2-amino-2-[2-(trifluoromethoxy)phenyl]acetate
CID 60795431
ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
CID 171220006
methyl (3R)-3-amino-3-(2-phenylmethoxyphenyl)propanoate
CID 171251115
methyl (3R)-3-amino-3-(2-iodophenyl)propanoate;hydrochloride
CID 171249924
methyl (3S)-3-amino-3-(2-iodophenyl)propanoate;hydrochloride
CID 171243191
methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 171243705
methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 42957249
2-amino-2-[2-(trifluoromethoxy)phenyl]ethanol
CID 61054424
ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243069
methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243091
methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate
CID 7175981

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride (CID 171243050) is methyl (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride is COC(=O)C[C@H](N)c1ccccc1OC(F)(F)F.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The InChIKey is PLLZFQDTIKAPLL-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H12F3NO3.ClH/c1-17-10(16)6-8(15)7-4-2-3-5-9(7)18-11(12,13)14;/h2-5,8H,6,15H2,1H3;1H/t8-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
methyl (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride has a molecular weight of 299.68 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 171243050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).