methyl 2-fluoro-5-[[(2-methylpropan-2-yl)oxyamino]methyl]benzoate

C13H18FNO3 — CID 142811303

IUPACmethyl 2-fluoro-5-[[(2-methylpropan-2-yl)oxyamino]methyl]benzoate
SMILESCOC(=O)c1cc(CNOC(C)(C)C)ccc1F
InChIInChI=1S/C13H18FNO3/c1-13(2,3)18-15-8-9-5-6-11(14)10(7-9)12(16)17-4/h5-7,15H,8H2,1-4H3
InChIKeySHKXGKVLQDTKNO-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.43
Rot. Bonds4

About methyl 2-fluoro-5-[[(2-methylpropan-2-yl)oxyamino]methyl]benzoate

methyl 2-fluoro-5-[[(2-methylpropan-2-yl)oxyamino]methyl]benzoate (PubChem CID 142811303) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is methyl 2-fluoro-5-[[(2-methylpropan-2-yl)oxyamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[[(2-methylpropan-2-yl)oxyamino]methyl]benzoate
PubChem CID142811303
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Namemethyl 2-fluoro-5-[[(2-methylpropan-2-yl)oxyamino]methyl]benzoate
SMILESCOC(=O)c1cc(CNOC(C)(C)C)ccc1F
InChIInChI=1S/C13H18FNO3/c1-13(2,3)18-15-8-9-5-6-11(14)10(7-9)12(16)17-4/h5-7,15H,8H2,1-4H3
InChIKeySHKXGKVLQDTKNO-UHFFFAOYSA-N
XLogP2.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-fluoro-5-(2-oxoethyl)benzoate
CID 57443298
methyl 5-(cyanomethyl)-2-fluorobenzoate
CID 68844953
methyl 5-[(2R)-2-amino-1-hydroxypropan-2-yl]-2-fluorobenzoate
CID 129322866
methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate
CID 79671769
1-(4-fluorophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82720815
methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478
methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate
CID 106700192
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336
methyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate
CID 43735155
methyl 2-fluoro-5-[[2-[(4-fluorophenyl)methoxycarbamoyl]anilino]methyl]benzoate
CID 58990052
methyl 2-fluoro-5-iodobenzoate
CID 24820379
methyl 2-fluoro-5-[[2-(phenylmethoxycarbamoyl)anilino]methyl]benzoate
CID 58989778

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[[(2-methylpropan-2-yl)oxyamino]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-5-[[(2-methylpropan-2-yl)oxyamino]methyl]benzoate (CID 142811303) is methyl 2-fluoro-5-[[(2-methylpropan-2-yl)oxyamino]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[[(2-methylpropan-2-yl)oxyamino]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[[(2-methylpropan-2-yl)oxyamino]methyl]benzoate is COC(=O)c1cc(CNOC(C)(C)C)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[[(2-methylpropan-2-yl)oxyamino]methyl]benzoate?
The InChIKey is SHKXGKVLQDTKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-13(2,3)18-15-8-9-5-6-11(14)10(7-9)12(16)17-4/h5-7,15H,8H2,1-4H3.
What are the key properties of methyl 2-fluoro-5-[[(2-methylpropan-2-yl)oxyamino]methyl]benzoate?
methyl 2-fluoro-5-[[(2-methylpropan-2-yl)oxyamino]methyl]benzoate has a molecular weight of 255.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[[(2-methylpropan-2-yl)oxyamino]methyl]benzoate is sourced from PubChem (CID 142811303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).