methyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate

C10H12FNO3 — CID 131420968

IUPACmethyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate
SMILESCOC(=O)[C@@H](N)c1cc(C)cc(F)c1O
InChIInChI=1S/C10H12FNO3/c1-5-3-6(8(12)10(14)15-2)9(13)7(11)4-5/h3-4,8,13H,12H2,1-2H3/t8-/m0/s1
InChIKeyVIGSRFLDPQBPIV-QMMMGPOBSA-N
MW213.21 g/mol
LogP1.01
Rot. Bonds2

About methyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate

methyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate (PubChem CID 131420968) has the molecular formula C10H12FNO3 and a molecular weight of 213.21 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate
PubChem CID131420968
Molecular FormulaC10H12FNO3
Molecular Weight213.21 g/mol
Exact Mass213.08
IUPAC Namemethyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate
SMILESCOC(=O)[C@@H](N)c1cc(C)cc(F)c1O
InChIInChI=1S/C10H12FNO3/c1-5-3-6(8(12)10(14)15-2)9(13)7(11)4-5/h3-4,8,13H,12H2,1-2H3/t8-/m0/s1
InChIKeyVIGSRFLDPQBPIV-QMMMGPOBSA-N
XLogP1.01
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate
CID 131264522
methyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride
CID 171256718
methyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride
CID 171225007
methyl (2S)-2-amino-2-(3-amino-5-fluoro-2-hydroxyphenyl)acetate;hydrochloride
CID 171257246
methyl (2S)-2-amino-2-(3-chloro-5-fluoro-2-hydroxyphenyl)acetate
CID 131512220
2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-4-methylphenol
CID 131052800
methyl (2S)-2-amino-2-(2,5-difluorophenyl)acetate
CID 51888842
3-[(1S)-1-amino-2-methoxy-2-oxoethyl]-4-hydroxy-5-methylbenzoic acid
CID 171258237
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol
CID 131583246
methyl (2R)-2-amino-2-(2,3,5-trifluorophenyl)acetate;hydrochloride
CID 171224868
2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171253734
2-(3-fluoro-2-hydroxy-5-methylphenyl)-3-methylbutanoic acid
CID 83892520

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate?
The IUPAC name of methyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate (CID 131420968) is methyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate.
What is the SMILES notation for methyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate?
The canonical SMILES for methyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate is COC(=O)[C@@H](N)c1cc(C)cc(F)c1O.
What is the InChIKey of methyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate?
The InChIKey is VIGSRFLDPQBPIV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12FNO3/c1-5-3-6(8(12)10(14)15-2)9(13)7(11)4-5/h3-4,8,13H,12H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate?
methyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate has a molecular weight of 213.21 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate is sourced from PubChem (CID 131420968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).