methyl (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetate;hydrochloride

C10H11ClF3NO4 — CID 171210160

IUPACmethyl (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1cc(OC(F)(F)F)ccc1O.Cl
InChIInChI=1S/C10H10F3NO4.ClH/c1-17-9(16)8(14)6-4-5(2-3-7(6)15)18-10(11,12)13;/h2-4,8,15H,14H2,1H3;1H/t8-;/m0./s1
InChIKeyRAJRYHAQWCNMED-QRPNPIFTSA-N
MW301.65 g/mol
LogP1.89
Rot. Bonds3

About methyl (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetate;hydrochloride

methyl (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetate;hydrochloride (PubChem CID 171210160) has the molecular formula C10H11ClF3NO4 and a molecular weight of 301.65 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetate;hydrochloride
PubChem CID171210160
Molecular FormulaC10H11ClF3NO4
Molecular Weight301.65 g/mol
Exact Mass301.03
IUPAC Namemethyl (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1cc(OC(F)(F)F)ccc1O.Cl
InChIInChI=1S/C10H10F3NO4.ClH/c1-17-9(16)8(14)6-4-5(2-3-7(6)15)18-10(11,12)13;/h2-4,8,15H,14H2,1H3;1H/t8-;/m0./s1
InChIKeyRAJRYHAQWCNMED-QRPNPIFTSA-N
XLogP1.89
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.65
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid
CID 66512842
2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol
CID 171243087
methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 68701714
ethyl (3R)-3-amino-2-fluoro-3-[2-hydroxy-5-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243090
methyl (2R)-2-amino-2-(5-chloro-2-hydroxyphenyl)acetate;hydrochloride
CID 171217153
2-[(1R)-1-amino-3-fluoropropyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210138
methyl (2S)-2-amino-2-[2-hydroxy-3-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171258855
2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171229770
2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol
CID 171264165
2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210154
2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171264169
2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171269844

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetate;hydrochloride (CID 171210160) is methyl (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetate;hydrochloride is COC(=O)[C@@H](N)c1cc(OC(F)(F)F)ccc1O.Cl.
What is the InChIKey of methyl (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetate;hydrochloride?
The InChIKey is RAJRYHAQWCNMED-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H10F3NO4.ClH/c1-17-9(16)8(14)6-4-5(2-3-7(6)15)18-10(11,12)13;/h2-4,8,15H,14H2,1H3;1H/t8-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetate;hydrochloride?
methyl (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetate;hydrochloride has a molecular weight of 301.65 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetate;hydrochloride is sourced from PubChem (CID 171210160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).