methyl (3S)-3-amino-3-(5-cyano-3-fluoro-2-hydroxyphenyl)propanoate

C11H11FN2O3 — CID 171254403

IUPACmethyl (3S)-3-amino-3-(5-cyano-3-fluoro-2-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1cc(C#N)cc(F)c1O
InChIInChI=1S/C11H11FN2O3/c1-17-10(15)4-9(14)7-2-6(5-13)3-8(12)11(7)16/h2-3,9,16H,4,14H2,1H3/t9-/m0/s1
InChIKeyMFYKSEJOPULRQB-VIFPVBQESA-N
MW238.22 g/mol
LogP0.97
Rot. Bonds3

About methyl (3S)-3-amino-3-(5-cyano-3-fluoro-2-hydroxyphenyl)propanoate

methyl (3S)-3-amino-3-(5-cyano-3-fluoro-2-hydroxyphenyl)propanoate (PubChem CID 171254403) has the molecular formula C11H11FN2O3 and a molecular weight of 238.22 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(5-cyano-3-fluoro-2-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(5-cyano-3-fluoro-2-hydroxyphenyl)propanoate
PubChem CID171254403
Molecular FormulaC11H11FN2O3
Molecular Weight238.22 g/mol
Exact Mass238.08
IUPAC Namemethyl (3S)-3-amino-3-(5-cyano-3-fluoro-2-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1cc(C#N)cc(F)c1O
InChIInChI=1S/C11H11FN2O3/c1-17-10(15)4-9(14)7-2-6(5-13)3-8(12)11(7)16/h2-3,9,16H,4,14H2,1H3/t9-/m0/s1
InChIKeyMFYKSEJOPULRQB-VIFPVBQESA-N
XLogP0.97
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-3-amino-3-(3-bromo-5-cyano-2-hydroxyphenyl)propanoate
CID 171257790
methyl (3R)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171259139
3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-4-hydroxybenzonitrile
CID 55274982
3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257777
3-[(1S)-1-aminobutyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171254427
3-[(1R)-1-aminobutyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257770
3-[(1R)-1-aminobut-3-enyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257755
3-[(1S)-1-aminopent-4-enyl]-5-fluoro-4-hydroxybenzonitrile
CID 171254437
methyl 3-amino-3-(4-cyanophenyl)propanoate
CID 2769464
methyl (3R)-3-amino-3-(3-cyano-2-hydroxyphenyl)propanoate;hydrochloride
CID 171259234
methyl 3-amino-3-(2-fluoro-5-methylphenyl)propanoate
CID 103846565
methyl (3R)-3-amino-3-(3-bromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 171256964

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(5-cyano-3-fluoro-2-hydroxyphenyl)propanoate?
The IUPAC name of methyl (3S)-3-amino-3-(5-cyano-3-fluoro-2-hydroxyphenyl)propanoate (CID 171254403) is methyl (3S)-3-amino-3-(5-cyano-3-fluoro-2-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(5-cyano-3-fluoro-2-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(5-cyano-3-fluoro-2-hydroxyphenyl)propanoate is COC(=O)C[C@H](N)c1cc(C#N)cc(F)c1O.
What is the InChIKey of methyl (3S)-3-amino-3-(5-cyano-3-fluoro-2-hydroxyphenyl)propanoate?
The InChIKey is MFYKSEJOPULRQB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11FN2O3/c1-17-10(15)4-9(14)7-2-6(5-13)3-8(12)11(7)16/h2-3,9,16H,4,14H2,1H3/t9-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(5-cyano-3-fluoro-2-hydroxyphenyl)propanoate?
methyl (3S)-3-amino-3-(5-cyano-3-fluoro-2-hydroxyphenyl)propanoate has a molecular weight of 238.22 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(5-cyano-3-fluoro-2-hydroxyphenyl)propanoate is sourced from PubChem (CID 171254403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).