methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride

C11H14ClF2NO2 — CID 171243020

IUPACmethyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1ccc(C)c(F)c1F.Cl
InChIInChI=1S/C11H13F2NO2.ClH/c1-6-3-4-7(11(13)10(6)12)8(14)5-9(15)16-2;/h3-4,8H,5,14H2,1-2H3;1H/t8-;/m0./s1
InChIKeyNWJYEQLHZPWVRE-QRPNPIFTSA-N
MW265.69 g/mol
LogP2.26
Rot. Bonds3

About methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride

methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride (PubChem CID 171243020) has the molecular formula C11H14ClF2NO2 and a molecular weight of 265.69 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride
PubChem CID171243020
Molecular FormulaC11H14ClF2NO2
Molecular Weight265.69 g/mol
Exact Mass265.07
IUPAC Namemethyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1ccc(C)c(F)c1F.Cl
InChIInChI=1S/C11H13F2NO2.ClH/c1-6-3-4-7(11(13)10(6)12)8(14)5-9(15)16-2;/h3-4,8H,5,14H2,1-2H3;1H/t8-;/m0./s1
InChIKeyNWJYEQLHZPWVRE-QRPNPIFTSA-N
XLogP2.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.69
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171249752
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171243019
methyl 3-amino-3-(2,3-difluorophenyl)propanoate
CID 63668898
methyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride
CID 171240901
methyl (3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)propanoate
CID 171249430
methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
CID 171242625
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
methyl (3R)-3-amino-3-(2,5-difluorophenyl)propanoate;hydrochloride
CID 171247795
methyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
CID 171247663
methyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171243535
methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate
CID 103694392
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
CID 61150230

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride (CID 171243020) is methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride is COC(=O)C[C@H](N)c1ccc(C)c(F)c1F.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride?
The InChIKey is NWJYEQLHZPWVRE-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H13F2NO2.ClH/c1-6-3-4-7(11(13)10(6)12)8(14)5-9(15)16-2;/h3-4,8H,5,14H2,1-2H3;1H/t8-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride?
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride has a molecular weight of 265.69 g/mol, XLogP of 2.26, 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-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171243020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).