methyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride

C11H15ClFNO2 — CID 171247663

IUPACmethyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1cccc(F)c1C.Cl
InChIInChI=1S/C11H14FNO2.ClH/c1-7-8(4-3-5-9(7)12)10(13)6-11(14)15-2;/h3-5,10H,6,13H2,1-2H3;1H/t10-;/m1./s1
InChIKeyUJHXXJWMEQFMOR-HNCPQSOCSA-N
MW247.70 g/mol
LogP2.12
Rot. Bonds3

About methyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride

methyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride (PubChem CID 171247663) has the molecular formula C11H15ClFNO2 and a molecular weight of 247.70 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
PubChem CID171247663
Molecular FormulaC11H15ClFNO2
Molecular Weight247.70 g/mol
Exact Mass247.08
IUPAC Namemethyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1cccc(F)c1C.Cl
InChIInChI=1S/C11H14FNO2.ClH/c1-7-8(4-3-5-9(7)12)10(13)6-11(14)15-2;/h3-5,10H,6,13H2,1-2H3;1H/t10-;/m1./s1
InChIKeyUJHXXJWMEQFMOR-HNCPQSOCSA-N
XLogP2.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-amino-3-(2,3-difluorophenyl)propanoate
CID 63668898
(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 55272321
methyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride
CID 171240901
methyl (3R)-3-amino-3-(2-fluoro-6-methoxyphenyl)propanoate
CID 171249964
(1S)-1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171223401
methyl (3R)-3-amino-3-(2,5-difluorophenyl)propanoate;hydrochloride
CID 171247795
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride
CID 171243020
methyl (3S)-3-amino-3-(2-iodophenyl)propanoate;hydrochloride
CID 171243191
methyl (3R)-3-amino-3-(2-iodophenyl)propanoate;hydrochloride
CID 171249924
methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 171243705
ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
CID 723062
methyl 3-(3-fluoro-2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816341

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride (CID 171247663) is methyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride is COC(=O)C[C@@H](N)c1cccc(F)c1C.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride?
The InChIKey is UJHXXJWMEQFMOR-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H14FNO2.ClH/c1-7-8(4-3-5-9(7)12)10(13)6-11(14)15-2;/h3-5,10H,6,13H2,1-2H3;1H/t10-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride?
methyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride has a molecular weight of 247.70 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171247663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).