methyl 4-[(3-amino-5-fluoro-2-hydroxyphenyl)-hydroxymethyl]benzoate

C15H14FNO4 — CID 70554655

IUPACmethyl 4-[(3-amino-5-fluoro-2-hydroxyphenyl)-hydroxymethyl]benzoate
SMILESCOC(=O)c1ccc(C(O)c2cc(F)cc(N)c2O)cc1
InChIInChI=1S/C15H14FNO4/c1-21-15(20)9-4-2-8(3-5-9)13(18)11-6-10(16)7-12(17)14(11)19/h2-7,13,18-19H,17H2,1H3
InChIKeyOAEKAYIIIHLHAE-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.98
Rot. Bonds3

About methyl 4-[(3-amino-5-fluoro-2-hydroxyphenyl)-hydroxymethyl]benzoate

methyl 4-[(3-amino-5-fluoro-2-hydroxyphenyl)-hydroxymethyl]benzoate (PubChem CID 70554655) has the molecular formula C15H14FNO4 and a molecular weight of 291.28 g/mol. Its IUPAC name is methyl 4-[(3-amino-5-fluoro-2-hydroxyphenyl)-hydroxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-amino-5-fluoro-2-hydroxyphenyl)-hydroxymethyl]benzoate
PubChem CID70554655
Molecular FormulaC15H14FNO4
Molecular Weight291.28 g/mol
Exact Mass291.09
IUPAC Namemethyl 4-[(3-amino-5-fluoro-2-hydroxyphenyl)-hydroxymethyl]benzoate
SMILESCOC(=O)c1ccc(C(O)c2cc(F)cc(N)c2O)cc1
InChIInChI=1S/C15H14FNO4/c1-21-15(20)9-4-2-8(3-5-9)13(18)11-6-10(16)7-12(17)14(11)19/h2-7,13,18-19H,17H2,1H3
InChIKeyOAEKAYIIIHLHAE-UHFFFAOYSA-N
XLogP1.98
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-amino-5-fluoro-2-hydroxybenzoyl)benzoate
CID 70556532
ethyl 4-[(3-amino-5-tert-butyl-2-hydroxyphenyl)-hydroxymethyl]benzoate
CID 70556076
methyl (2S)-2-amino-2-(3-amino-5-fluoro-2-hydroxyphenyl)acetate;hydrochloride
CID 171257246
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
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methyl 3-amino-5-(difluoromethyl)-4-hydroxybenzoate
CID 166556203
methyl 4-[1-(4-aminophenyl)ethyl]benzoate
CID 175023577
methyl 4-[(1R)-1-(4-fluorophenyl)ethyl]benzoate
CID 146166532
methyl 4-[hydroxy(naphthalen-1-yl)methyl]benzoate
CID 46217309
CID 170307924
CID 170307924
methyl 3-fluoro-5-propan-2-ylbenzoate
CID 103186417
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate
CID 61307929

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-amino-5-fluoro-2-hydroxyphenyl)-hydroxymethyl]benzoate?
The IUPAC name of methyl 4-[(3-amino-5-fluoro-2-hydroxyphenyl)-hydroxymethyl]benzoate (CID 70554655) is methyl 4-[(3-amino-5-fluoro-2-hydroxyphenyl)-hydroxymethyl]benzoate.
What is the SMILES notation for methyl 4-[(3-amino-5-fluoro-2-hydroxyphenyl)-hydroxymethyl]benzoate?
The canonical SMILES for methyl 4-[(3-amino-5-fluoro-2-hydroxyphenyl)-hydroxymethyl]benzoate is COC(=O)c1ccc(C(O)c2cc(F)cc(N)c2O)cc1.
What is the InChIKey of methyl 4-[(3-amino-5-fluoro-2-hydroxyphenyl)-hydroxymethyl]benzoate?
The InChIKey is OAEKAYIIIHLHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4/c1-21-15(20)9-4-2-8(3-5-9)13(18)11-6-10(16)7-12(17)14(11)19/h2-7,13,18-19H,17H2,1H3.
What are the key properties of methyl 4-[(3-amino-5-fluoro-2-hydroxyphenyl)-hydroxymethyl]benzoate?
methyl 4-[(3-amino-5-fluoro-2-hydroxyphenyl)-hydroxymethyl]benzoate has a molecular weight of 291.28 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-amino-5-fluoro-2-hydroxyphenyl)-hydroxymethyl]benzoate is sourced from PubChem (CID 70554655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).