methyl (2S)-2-amino-3-[3-(deuteriomethyl)-4-fluorophenyl]propanoate;hydrochloride

C11H15ClFNO2 — CID 141024955

IUPACmethyl (2S)-2-amino-3-[3-(deuteriomethyl)-4-fluorophenyl]propanoate;hydrochloride
SMILESCl.[2H]Cc1cc(C[C@H](N)C(=O)OC)ccc1F
InChIInChI=1S/C11H14FNO2.ClH/c1-7-5-8(3-4-9(7)12)6-10(13)11(14)15-2;/h3-5,10H,6,13H2,1-2H3;1H/t10-;/m0./s1/i1D;
InChIKeyYIGQQBLHNUXVRG-OHMDOTAISA-N
MW248.70 g/mol
LogP1.60
Rot. Bonds4

About methyl (2S)-2-amino-3-[3-(deuteriomethyl)-4-fluorophenyl]propanoate;hydrochloride

methyl (2S)-2-amino-3-[3-(deuteriomethyl)-4-fluorophenyl]propanoate;hydrochloride (PubChem CID 141024955) has the molecular formula C11H15ClFNO2 and a molecular weight of 248.70 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[3-(deuteriomethyl)-4-fluorophenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[3-(deuteriomethyl)-4-fluorophenyl]propanoate;hydrochloride
PubChem CID141024955
Molecular FormulaC11H15ClFNO2
Molecular Weight248.70 g/mol
Exact Mass248.08
IUPAC Namemethyl (2S)-2-amino-3-[3-(deuteriomethyl)-4-fluorophenyl]propanoate;hydrochloride
SMILESCl.[2H]Cc1cc(C[C@H](N)C(=O)OC)ccc1F
InChIInChI=1S/C11H14FNO2.ClH/c1-7-5-8(3-4-9(7)12)6-10(13)11(14)15-2;/h3-5,10H,6,13H2,1-2H3;1H/t10-;/m0./s1/i1D;
InChIKeyYIGQQBLHNUXVRG-OHMDOTAISA-N
XLogP1.60
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.70
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-3-(4-fluoro-3-hydroxyphenyl)propanoate
CID 77391788
methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate
CID 171238427
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorophenyl]acetic acid
CID 22669267
methyl (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 67966222
(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride
CID 162344184
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66719586
methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
CID 62121590
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[3-(deuteriomethyl)-4-fluorophenyl]propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-[3-(deuteriomethyl)-4-fluorophenyl]propanoate;hydrochloride (CID 141024955) is methyl (2S)-2-amino-3-[3-(deuteriomethyl)-4-fluorophenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-[3-(deuteriomethyl)-4-fluorophenyl]propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-[3-(deuteriomethyl)-4-fluorophenyl]propanoate;hydrochloride is Cl.[2H]Cc1cc(C[C@H](N)C(=O)OC)ccc1F.
What is the InChIKey of methyl (2S)-2-amino-3-[3-(deuteriomethyl)-4-fluorophenyl]propanoate;hydrochloride?
The InChIKey is YIGQQBLHNUXVRG-OHMDOTAISA-N. The full InChI is InChI=1S/C11H14FNO2.ClH/c1-7-5-8(3-4-9(7)12)6-10(13)11(14)15-2;/h3-5,10H,6,13H2,1-2H3;1H/t10-;/m0./s1/i1D;.
What are the key properties of methyl (2S)-2-amino-3-[3-(deuteriomethyl)-4-fluorophenyl]propanoate;hydrochloride?
methyl (2S)-2-amino-3-[3-(deuteriomethyl)-4-fluorophenyl]propanoate;hydrochloride has a molecular weight of 248.70 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[3-(deuteriomethyl)-4-fluorophenyl]propanoate;hydrochloride is sourced from PubChem (CID 141024955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).