ethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride

C13H19ClFNO2 — CID 171247236

IUPACethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1cccc(C)c1C.Cl
InChIInChI=1S/C13H18FNO2.ClH/c1-4-17-13(16)11(14)12(15)10-7-5-6-8(2)9(10)3;/h5-7,11-12H,4,15H2,1-3H3;1H/t11?,12-;/m0./s1
InChIKeyKMHUYSMJKZAJOG-MMFRDWCLSA-N
MW275.75 g/mol
LogP2.63
Rot. Bonds4

About ethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride

ethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride (PubChem CID 171247236) has the molecular formula C13H19ClFNO2 and a molecular weight of 275.75 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride
PubChem CID171247236
Molecular FormulaC13H19ClFNO2
Molecular Weight275.75 g/mol
Exact Mass275.11
IUPAC Nameethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1cccc(C)c1C.Cl
InChIInChI=1S/C13H18FNO2.ClH/c1-4-17-13(16)11(14)12(15)10-7-5-6-8(2)9(10)3;/h5-7,11-12H,4,15H2,1-3H3;1H/t11?,12-;/m0./s1
InChIKeyKMHUYSMJKZAJOG-MMFRDWCLSA-N
XLogP2.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.75
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
CID 171247677
ethyl 2-(2,3-dimethylphenyl)-2-fluoroacetate
CID 79366968
ethyl (3S)-3-amino-3-(2,3-difluorophenyl)-2-fluoropropanoate;hydrochloride
CID 171247764
ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245544
ethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171249008
ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243069
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171243721
ethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride
CID 171248065
ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride
CID 171244023
ethyl (3R)-3-amino-3-(2,6-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171240018
(1R)-1-(2,3-dimethylphenyl)-2-methylbutan-1-amine
CID 130806142
ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoropropanoate
CID 171242809

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride (CID 171247236) is ethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1cccc(C)c1C.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride?
The InChIKey is KMHUYSMJKZAJOG-MMFRDWCLSA-N. The full InChI is InChI=1S/C13H18FNO2.ClH/c1-4-17-13(16)11(14)12(15)10-7-5-6-8(2)9(10)3;/h5-7,11-12H,4,15H2,1-3H3;1H/t11?,12-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride?
ethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride has a molecular weight of 275.75 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride is sourced from PubChem (CID 171247236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).