methyl (3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride

C11H15ClFNO3 — CID 171241570

IUPACmethyl (3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1ccc(F)c(OC)c1.Cl
InChIInChI=1S/C11H14FNO3.ClH/c1-15-10-5-7(3-4-8(10)12)9(13)6-11(14)16-2;/h3-5,9H,6,13H2,1-2H3;1H/t9-;/m0./s1
InChIKeyPZHDJCIKTLWLNO-FVGYRXGTSA-N
MW263.70 g/mol
LogP1.82
Rot. Bonds4

About methyl (3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride

methyl (3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride (PubChem CID 171241570) has the molecular formula C11H15ClFNO3 and a molecular weight of 263.70 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride
PubChem CID171241570
Molecular FormulaC11H15ClFNO3
Molecular Weight263.70 g/mol
Exact Mass263.07
IUPAC Namemethyl (3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1ccc(F)c(OC)c1.Cl
InChIInChI=1S/C11H14FNO3.ClH/c1-15-10-5-7(3-4-8(10)12)9(13)6-11(14)16-2;/h3-5,9H,6,13H2,1-2H3;1H/t9-;/m0./s1
InChIKeyPZHDJCIKTLWLNO-FVGYRXGTSA-N
XLogP1.82
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.70
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171243036
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826
methyl (3R)-3-amino-3-(3,4-difluorophenyl)propanoate
CID 29059566
methyl (3R)-3-amino-3-(3-chloro-4-fluorophenyl)propanoate
CID 79021226
methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171240523
methyl 3-amino-3-(4-methoxy-3-methylphenyl)propanoate
CID 62132611
methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79020632
methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate
CID 93454839
methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 78974753
(1R)-1-(4-fluoro-3-methoxyphenyl)propane-1,3-diamine
CID 171205851
(4R)-4-amino-4-(4-fluoro-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171205896
methyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride
CID 171158674

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride (CID 171241570) is methyl (3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride is COC(=O)C[C@H](N)c1ccc(F)c(OC)c1.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride?
The InChIKey is PZHDJCIKTLWLNO-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H14FNO3.ClH/c1-15-10-5-7(3-4-8(10)12)9(13)6-11(14)16-2;/h3-5,9H,6,13H2,1-2H3;1H/t9-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride?
methyl (3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride has a molecular weight of 263.70 g/mol, XLogP of 1.82, 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-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171241570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).