methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate

C12H16FNO3 — CID 106699716

IUPACmethyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(C)CO)cc1F
InChIInChI=1S/C12H16FNO3/c1-8(7-15)14-6-9-3-4-10(11(13)5-9)12(16)17-2/h3-5,8,14-15H,6-7H2,1-2H3
InChIKeyGVCZBJIVMQFSEX-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.08
Rot. Bonds5

About methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate

methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate (PubChem CID 106699716) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate
PubChem CID106699716
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Namemethyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(C)CO)cc1F
InChIInChI=1S/C12H16FNO3/c1-8(7-15)14-6-9-3-4-10(11(13)5-9)12(16)17-2/h3-5,8,14-15H,6-7H2,1-2H3
InChIKeyGVCZBJIVMQFSEX-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate
CID 106700083
methyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate
CID 106699705
methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate
CID 104578145
methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 106699905
methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate
CID 106700239
methyl 4-[(1-cyclohexylethylamino)methyl]-2-fluorobenzoate
CID 104577551
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
methyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
CID 106700305
methyl 2-fluoro-4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzoate
CID 104579959
2-fluoro-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106700211
methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
CID 106699486
methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate (CID 106699716) is methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate is COC(=O)c1ccc(CNC(C)CO)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate?
The InChIKey is GVCZBJIVMQFSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-8(7-15)14-6-9-3-4-10(11(13)5-9)12(16)17-2/h3-5,8,14-15H,6-7H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate?
methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate has a molecular weight of 241.26 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate is sourced from PubChem (CID 106699716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).