methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride

C10H12ClF2NO2 — CID 171243036

IUPACmethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1ccc(F)c(F)c1.Cl
InChIInChI=1S/C10H11F2NO2.ClH/c1-15-10(14)5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9H,5,13H2,1H3;1H/t9-;/m0./s1
InChIKeyULWCHKWAXOXXCH-FVGYRXGTSA-N
MW251.66 g/mol
LogP1.95
Rot. Bonds3

About methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride

methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride (PubChem CID 171243036) has the molecular formula C10H12ClF2NO2 and a molecular weight of 251.66 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
PubChem CID171243036
Molecular FormulaC10H12ClF2NO2
Molecular Weight251.66 g/mol
Exact Mass251.05
IUPAC Namemethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1ccc(F)c(F)c1.Cl
InChIInChI=1S/C10H11F2NO2.ClH/c1-15-10(14)5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9H,5,13H2,1H3;1H/t9-;/m0./s1
InChIKeyULWCHKWAXOXXCH-FVGYRXGTSA-N
XLogP1.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.66
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3R)-3-amino-3-(3,4-difluorophenyl)propanoate
CID 29059566
ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171229658
methyl (3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride
CID 171241570
methyl (3R)-3-amino-3-(3-chloro-4-fluorophenyl)propanoate
CID 79021226
methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 78974753
methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171240523
propyl 3-amino-3-(3,4-difluorophenyl)propanoate
CID 121412436
methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79020632
methyl (3R)-3-(3,4-difluorophenyl)-3-hydroxypropanoate
CID 138605518
methyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride
CID 171158674
methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 44630877
methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate
CID 7277827

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride (CID 171243036) is methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride is COC(=O)C[C@H](N)c1ccc(F)c(F)c1.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride?
The InChIKey is ULWCHKWAXOXXCH-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H11F2NO2.ClH/c1-15-10(14)5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9H,5,13H2,1H3;1H/t9-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride?
methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride has a molecular weight of 251.66 g/mol, XLogP of 1.95, 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-(3,4-difluorophenyl)propanoate;hydrochloride is sourced from PubChem (CID 171243036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).