methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride

C17H16ClFN2O2 — CID 66718448

IUPACmethyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride
SMILESCOC(=O)C(N)Cc1ccc(-c2ccc(C#N)c(F)c2)cc1.Cl
InChIInChI=1S/C17H15FN2O2.ClH/c1-22-17(21)16(20)8-11-2-4-12(5-3-11)13-6-7-14(10-19)15(18)9-13;/h2-7,9,16H,8,20H2,1H3;1H
InChIKeyQGCPUNGQJSRSQM-UHFFFAOYSA-N
MW334.78 g/mol
LogP2.83
Rot. Bonds4

About methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride

methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride (PubChem CID 66718448) has the molecular formula C17H16ClFN2O2 and a molecular weight of 334.78 g/mol. Its IUPAC name is methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride
PubChem CID66718448
Molecular FormulaC17H16ClFN2O2
Molecular Weight334.78 g/mol
Exact Mass334.09
IUPAC Namemethyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride
SMILESCOC(=O)C(N)Cc1ccc(-c2ccc(C#N)c(F)c2)cc1.Cl
InChIInChI=1S/C17H15FN2O2.ClH/c1-22-17(21)16(20)8-11-2-4-12(5-3-11)13-6-7-14(10-19)15(18)9-13;/h2-7,9,16H,8,20H2,1H3;1H
InChIKeyQGCPUNGQJSRSQM-UHFFFAOYSA-N
XLogP2.83
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66719586
methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride
CID 46172850
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamic acid
CID 67269017
methyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate
CID 171238526
methyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate
CID 66719443
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate
CID 170884102
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl 2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate;dihydrochloride
CID 174643008
methyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate
CID 171238457
methyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate
CID 155190185

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride?
The IUPAC name of methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride (CID 66718448) is methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride is COC(=O)C(N)Cc1ccc(-c2ccc(C#N)c(F)c2)cc1.Cl.
What is the InChIKey of methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride?
The InChIKey is QGCPUNGQJSRSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2.ClH/c1-22-17(21)16(20)8-11-2-4-12(5-3-11)13-6-7-14(10-19)15(18)9-13;/h2-7,9,16H,8,20H2,1H3;1H.
What are the key properties of methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride?
methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride has a molecular weight of 334.78 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 66718448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).