methyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride

C14H16ClF6NO2 — CID 171249317

IUPACmethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F.Cl
InChIInChI=1S/C14H15F6NO2.ClH/c1-12(2,11(22)23-3)10(21)8-6-7(13(15,16)17)4-5-9(8)14(18,19)20;/h4-6,10H,21H2,1-3H3;1H/t10-;/m0./s1
InChIKeyUGASRNGVXXPXAD-PPHPATTJSA-N
MW379.73 g/mol
LogP4.34
Rot. Bonds3

About methyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride

methyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride (PubChem CID 171249317) has the molecular formula C14H16ClF6NO2 and a molecular weight of 379.73 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
PubChem CID171249317
Molecular FormulaC14H16ClF6NO2
Molecular Weight379.73 g/mol
Exact Mass379.08
IUPAC Namemethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F.Cl
InChIInChI=1S/C14H15F6NO2.ClH/c1-12(2,11(22)23-3)10(21)8-6-7(13(15,16)17)4-5-9(8)14(18,19)20;/h4-6,10H,21H2,1-3H3;1H/t10-;/m0./s1
InChIKeyUGASRNGVXXPXAD-PPHPATTJSA-N
XLogP4.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.73
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171249413
methyl (3S)-3-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171242862
methyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171242722
methyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171249450
methyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171249314
methyl (3S)-3-amino-3-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171258973
ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171208871
methyl (3S)-3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239168
methyl (3R)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171240283
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244026
ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171228454
methyl (3R)-3-amino-3-(2-bromo-5-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247560

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride (CID 171249317) is methyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride is COC(=O)C(C)(C)[C@@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is UGASRNGVXXPXAD-PPHPATTJSA-N. The full InChI is InChI=1S/C14H15F6NO2.ClH/c1-12(2,11(22)23-3)10(21)8-6-7(13(15,16)17)4-5-9(8)14(18,19)20;/h4-6,10H,21H2,1-3H3;1H/t10-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride?
methyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 379.73 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 171249317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).