methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate

C14H20FNO3 — CID 106700478

IUPACmethyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC(C)(C)OC)cc1F
InChIInChI=1S/C14H20FNO3/c1-14(2,19-4)9-16-8-10-5-6-11(12(15)7-10)13(17)18-3/h5-7,16H,8-9H2,1-4H3
InChIKeyGBEPUKSZWUSUSN-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.13
Rot. Bonds6

About methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate

methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate (PubChem CID 106700478) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
PubChem CID106700478
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Namemethyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC(C)(C)OC)cc1F
InChIInChI=1S/C14H20FNO3/c1-14(2,19-4)9-16-8-10-5-6-11(12(15)7-10)13(17)18-3/h5-7,16H,8-9H2,1-4H3
InChIKeyGBEPUKSZWUSUSN-UHFFFAOYSA-N
XLogP2.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-2-fluorobenzoate
CID 106700192
methyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate
CID 106700107
methyl 4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzoate
CID 106149213
methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
CID 106699486
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
N-[(4-bromo-3-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 115702697
methyl 2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoate
CID 106700204
methyl 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate
CID 106700114
methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
CID 106700027
methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate
CID 107601031
methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate
CID 106699598
methyl 2-fluoro-4-[[(4-methylthiophen-3-yl)methylamino]methyl]benzoate
CID 106700265

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate (CID 106700478) is methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate is COC(=O)c1ccc(CNCC(C)(C)OC)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate?
The InChIKey is GBEPUKSZWUSUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-14(2,19-4)9-16-8-10-5-6-11(12(15)7-10)13(17)18-3/h5-7,16H,8-9H2,1-4H3.
What are the key properties of methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate?
methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate has a molecular weight of 269.32 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate is sourced from PubChem (CID 106700478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).