methyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate

C12H16FNO3 — CID 114283733

IUPACmethyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate
SMILESCCC(NCc1cccc(F)c1O)C(=O)OC
InChIInChI=1S/C12H16FNO3/c1-3-10(12(16)17-2)14-7-8-5-4-6-9(13)11(8)15/h4-6,10,14-15H,3,7H2,1-2H3
InChIKeyOLDPHCAGGFJVDB-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.57
Rot. Bonds5

About methyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate

methyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate (PubChem CID 114283733) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is methyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate
PubChem CID114283733
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Namemethyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate
SMILESCCC(NCc1cccc(F)c1O)C(=O)OC
InChIInChI=1S/C12H16FNO3/c1-3-10(12(16)17-2)14-7-8-5-4-6-9(13)11(8)15/h4-6,10,14-15H,3,7H2,1-2H3
InChIKeyOLDPHCAGGFJVDB-UHFFFAOYSA-N
XLogP1.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.57
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 2-[(2-methylphenyl)methylamino]butanoate
CID 115353062
methyl 2-[(2-fluorophenyl)methylamino]hexanoate
CID 113268584
2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid
CID 112606709
2-fluoro-6-[(3-methylbutan-2-ylamino)methyl]phenol
CID 112606368
methyl 2-(3-fluoro-2-methylanilino)butanoate
CID 79118150
methyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate
CID 112606468
N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide
CID 112606293
methyl 2-(2-bromo-6-fluoroanilino)butanoate
CID 107598578
methyl (2R)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetate
CID 171253853
2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl carbamate
CID 112607237
2-[[(2,2-dimethyl-1-phenylpropyl)amino]methyl]-6-fluorophenol
CID 115951224
methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate
CID 60780617

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate?
The IUPAC name of methyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate (CID 114283733) is methyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate.
What is the SMILES notation for methyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate?
The canonical SMILES for methyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate is CCC(NCc1cccc(F)c1O)C(=O)OC.
What is the InChIKey of methyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate?
The InChIKey is OLDPHCAGGFJVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-3-10(12(16)17-2)14-7-8-5-4-6-9(13)11(8)15/h4-6,10,14-15H,3,7H2,1-2H3.
What are the key properties of methyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate?
methyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate has a molecular weight of 241.26 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate is sourced from PubChem (CID 114283733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).