methyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate

C15H14F2N2O2 — CID 66719443

IUPACmethyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2cc(F)nc(F)c2)cc1
InChIInChI=1S/C15H14F2N2O2/c1-21-15(20)12(18)6-9-2-4-10(5-3-9)11-7-13(16)19-14(17)8-11/h2-5,7-8,12H,6,18H2,1H3/t12-/m0/s1
InChIKeyNGQIAOYYSLGHEK-LBPRGKRZSA-N
MW292.29 g/mol
LogP2.07
Rot. Bonds4

About methyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate

methyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate (PubChem CID 66719443) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate
PubChem CID66719443
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC Namemethyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2cc(F)nc(F)c2)cc1
InChIInChI=1S/C15H14F2N2O2/c1-21-15(20)12(18)6-9-2-4-10(5-3-9)11-7-13(16)19-14(17)8-11/h2-5,7-8,12H,6,18H2,1H3/t12-/m0/s1
InChIKeyNGQIAOYYSLGHEK-LBPRGKRZSA-N
XLogP2.07
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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 (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate
CID 66719580
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
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 (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 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl (2S)-2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate
CID 66719230

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate (CID 66719443) is methyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(-c2cc(F)nc(F)c2)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate?
The InChIKey is NGQIAOYYSLGHEK-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-21-15(20)12(18)6-9-2-4-10(5-3-9)11-7-13(16)19-14(17)8-11/h2-5,7-8,12H,6,18H2,1H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate?
methyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate has a molecular weight of 292.29 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate is sourced from PubChem (CID 66719443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).