methyl 2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate;dihydrochloride

C15H18Cl2N2O3 — CID 174643008

IUPACmethyl 2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate;dihydrochloride
SMILESCOC(=O)C(N)Cc1ccc(-c2cc[nH]c(=O)c2)cc1.Cl.Cl
InChIInChI=1S/C15H16N2O3.2ClH/c1-20-15(19)13(16)8-10-2-4-11(5-3-10)12-6-7-17-14(18)9-12;;/h2-7,9,13H,8,16H2,1H3,(H,17,18);2*1H
InChIKeyHOFRMLCEWFGDSO-UHFFFAOYSA-N
MW345.23 g/mol
LogP1.93
Rot. Bonds4

About methyl 2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate;dihydrochloride

methyl 2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate;dihydrochloride (PubChem CID 174643008) has the molecular formula C15H18Cl2N2O3 and a molecular weight of 345.23 g/mol. Its IUPAC name is methyl 2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate;dihydrochloride
PubChem CID174643008
Molecular FormulaC15H18Cl2N2O3
Molecular Weight345.23 g/mol
Exact Mass344.07
IUPAC Namemethyl 2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate;dihydrochloride
SMILESCOC(=O)C(N)Cc1ccc(-c2cc[nH]c(=O)c2)cc1.Cl.Cl
InChIInChI=1S/C15H16N2O3.2ClH/c1-20-15(19)13(16)8-10-2-4-11(5-3-10)12-6-7-17-14(18)9-12;;/h2-7,9,13H,8,16H2,1H3,(H,17,18);2*1H
InChIKeyHOFRMLCEWFGDSO-UHFFFAOYSA-N
XLogP1.93
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate
CID 66719230
methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66719586
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate
CID 170884102
methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride
CID 46172850
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate
CID 66719580
methyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate
CID 66719443
methyl (2S)-2-amino-3-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]propanoate
CID 66719274
methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66718448
methyl (2S)-2-amino-3-[4-(3-methylsulfonylphenyl)phenyl]propanoate
CID 166449666

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate;dihydrochloride?
The IUPAC name of methyl 2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate;dihydrochloride (CID 174643008) is methyl 2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate;dihydrochloride.
What is the SMILES notation for methyl 2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate;dihydrochloride?
The canonical SMILES for methyl 2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate;dihydrochloride is COC(=O)C(N)Cc1ccc(-c2cc[nH]c(=O)c2)cc1.Cl.Cl.
What is the InChIKey of methyl 2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate;dihydrochloride?
The InChIKey is HOFRMLCEWFGDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3.2ClH/c1-20-15(19)13(16)8-10-2-4-11(5-3-10)12-6-7-17-14(18)9-12;;/h2-7,9,13H,8,16H2,1H3,(H,17,18);2*1H.
What are the key properties of methyl 2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate;dihydrochloride?
methyl 2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate;dihydrochloride has a molecular weight of 345.23 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate;dihydrochloride is sourced from PubChem (CID 174643008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).