methyl 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate

C13H18FNO4 — CID 106700114

IUPACmethyl 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate
SMILESCOCC(O)CNCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C13H18FNO4/c1-18-8-10(16)7-15-6-9-3-4-11(12(14)5-9)13(17)19-2/h3-5,10,15-16H,6-8H2,1-2H3
InChIKeyWCQMAHRTFBBJIO-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.71
Rot. Bonds7

About methyl 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate

methyl 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate (PubChem CID 106700114) has the molecular formula C13H18FNO4 and a molecular weight of 271.29 g/mol. Its IUPAC name is methyl 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate
PubChem CID106700114
Molecular FormulaC13H18FNO4
Molecular Weight271.29 g/mol
Exact Mass271.12
IUPAC Namemethyl 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate
SMILESCOCC(O)CNCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C13H18FNO4/c1-18-8-10(16)7-15-6-9-3-4-11(12(14)5-9)13(17)19-2/h3-5,10,15-16H,6-8H2,1-2H3
InChIKeyWCQMAHRTFBBJIO-UHFFFAOYSA-N
XLogP0.71
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
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
methyl 2-fluoro-4-[[[2-(2-methoxyethylamino)-2-oxoethyl]amino]methyl]benzoate
CID 106700421
methyl 2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoate
CID 106700204
methyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate
CID 106700107
methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate
CID 106699716
methyl 4-[(3,4-difluorophenyl)methylamino]-3-hydroxybutanoate
CID 115123344
methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate
CID 106700192
methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
CID 106700027
methyl 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-2-fluorobenzoate
CID 103749450
(2R)-1-[(4-bromo-3-methylphenyl)methylamino]-3-methoxypropan-2-ol
CID 97044790

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate (CID 106700114) is methyl 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate is COCC(O)CNCc1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate?
The InChIKey is WCQMAHRTFBBJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4/c1-18-8-10(16)7-15-6-9-3-4-11(12(14)5-9)13(17)19-2/h3-5,10,15-16H,6-8H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate?
methyl 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate has a molecular weight of 271.29 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate is sourced from PubChem (CID 106700114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).