methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate

C13H18FNO4 — CID 106700192

IUPACmethyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CNCC(C)(O)CO)cc1F
InChIInChI=1S/C13H18FNO4/c1-13(18,8-16)7-15-6-9-3-4-10(11(14)5-9)12(17)19-2/h3-5,15-16,18H,6-8H2,1-2H3
InChIKeyBINOYFSHVWDQLD-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.45
Rot. Bonds6

About methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate

methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate (PubChem CID 106700192) has the molecular formula C13H18FNO4 and a molecular weight of 271.29 g/mol. Its IUPAC name is methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate
PubChem CID106700192
Molecular FormulaC13H18FNO4
Molecular Weight271.29 g/mol
Exact Mass271.12
IUPAC Namemethyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CNCC(C)(O)CO)cc1F
InChIInChI=1S/C13H18FNO4/c1-13(18,8-16)7-15-6-9-3-4-10(11(14)5-9)12(17)19-2/h3-5,15-16,18H,6-8H2,1-2H3
InChIKeyBINOYFSHVWDQLD-UHFFFAOYSA-N
XLogP0.45
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate with MolForge

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Related Compounds

methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478
methyl 4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzoate
CID 106149213
methyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate
CID 106700107
3-[(3,4-difluorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 66170453
methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
CID 106699486
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
methyl 2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoate
CID 106700204
methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate
CID 106699716
methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
CID 106700027
methyl 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate
CID 106700114
methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749337
3-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol
CID 66168561

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate (CID 106700192) is methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate is COC(=O)c1ccc(CNCC(C)(O)CO)cc1F.
What is the InChIKey of methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate?
The InChIKey is BINOYFSHVWDQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4/c1-13(18,8-16)7-15-6-9-3-4-10(11(14)5-9)12(17)19-2/h3-5,15-16,18H,6-8H2,1-2H3.
What are the key properties of methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate?
methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate has a molecular weight of 271.29 g/mol, XLogP of 0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate is sourced from PubChem (CID 106700192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).