methyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride

C10H12ClF2NO2 — CID 171158674

IUPACmethyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride
SMILESCOC(=O)CC(N)c1cc(F)cc(F)c1.Cl
InChIInChI=1S/C10H11F2NO2.ClH/c1-15-10(14)5-9(13)6-2-7(11)4-8(12)3-6;/h2-4,9H,5,13H2,1H3;1H
InChIKeyGYJPHVWTAWTXDA-UHFFFAOYSA-N
MW251.66 g/mol
LogP1.95
Rot. Bonds3

About methyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride

methyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride (PubChem CID 171158674) has the molecular formula C10H12ClF2NO2 and a molecular weight of 251.66 g/mol. Its IUPAC name is methyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride
PubChem CID171158674
Molecular FormulaC10H12ClF2NO2
Molecular Weight251.66 g/mol
Exact Mass251.05
IUPAC Namemethyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride
SMILESCOC(=O)CC(N)c1cc(F)cc(F)c1.Cl
InChIInChI=1S/C10H11F2NO2.ClH/c1-15-10(14)5-9(13)6-2-7(11)4-8(12)3-6;/h2-4,9H,5,13H2,1H3;1H
InChIKeyGYJPHVWTAWTXDA-UHFFFAOYSA-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

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Related Compounds

methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate
CID 7277827
methyl (3S)-3-amino-3-(3,5-dibromophenyl)propanoate;hydrochloride
CID 171244280
methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171245726
methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171243036
methyl 3-(3,5-difluorophenyl)-3-hydroxypropanoate
CID 19770417
methyl (3R)-3-amino-3-(3,4-difluorophenyl)propanoate
CID 29059566
methyl 3-(3,5-difluorophenyl)-3-(methylamino)propanoate
CID 106534445
methyl (3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride
CID 171241570
methyl (3R)-3-amino-3-(2,5-difluorophenyl)propanoate;hydrochloride
CID 171247795
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
methyl 3-(3,5-difluorophenyl)-3-phenylpropanoate
CID 175534287

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride?
The IUPAC name of methyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride (CID 171158674) is methyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride is COC(=O)CC(N)c1cc(F)cc(F)c1.Cl.
What is the InChIKey of methyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride?
The InChIKey is GYJPHVWTAWTXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2.ClH/c1-15-10(14)5-9(13)6-2-7(11)4-8(12)3-6;/h2-4,9H,5,13H2,1H3;1H.
What are the key properties of methyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride?
methyl 3-amino-3-(3,5-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 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride is sourced from PubChem (CID 171158674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).