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

C12H14FNO4 — CID 106699486

IUPACmethyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
SMILESCOC(=O)CNCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C12H14FNO4/c1-17-11(15)7-14-6-8-3-4-9(10(13)5-8)12(16)18-2/h3-5,14H,6-7H2,1-2H3
InChIKeyOKVCHSCNGKVXHQ-UHFFFAOYSA-N
MW255.24 g/mol
LogP0.87
Rot. Bonds5

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

methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate (PubChem CID 106699486) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
PubChem CID106699486
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Namemethyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
SMILESCOC(=O)CNCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C12H14FNO4/c1-17-11(15)7-14-6-8-3-4-9(10(13)5-8)12(16)18-2/h3-5,14H,6-7H2,1-2H3
InChIKeyOKVCHSCNGKVXHQ-UHFFFAOYSA-N
XLogP0.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
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 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
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 2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)amino]methyl]benzoate
CID 106700114
methyl 2-fluoro-4-[[(4-methylthiophen-3-yl)methylamino]methyl]benzoate
CID 106700265
methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate
CID 106699716
methyl 2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoate
CID 106700136

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate (CID 106699486) is methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate is COC(=O)CNCc1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate?
The InChIKey is OKVCHSCNGKVXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-17-11(15)7-14-6-8-3-4-9(10(13)5-8)12(16)18-2/h3-5,14H,6-7H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate?
methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate has a molecular weight of 255.24 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate is sourced from PubChem (CID 106699486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).