methyl 4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorobenzoate

C12H14FNO4 — CID 22669242

IUPACmethyl 4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CC(N)C(=O)OC)cc1F
InChIInChI=1S/C12H14FNO4/c1-17-11(15)8-4-3-7(5-9(8)13)6-10(14)12(16)18-2/h3-5,10H,6,14H2,1-2H3
InChIKeyOFXXGAIMGFIUSL-UHFFFAOYSA-N
MW255.25 g/mol
LogP0.66
Rot. Bonds4

About methyl 4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorobenzoate

methyl 4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorobenzoate (PubChem CID 22669242) has the molecular formula C12H14FNO4 and a molecular weight of 255.25 g/mol. Its IUPAC name is methyl 4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorobenzoate
PubChem CID22669242
Molecular FormulaC12H14FNO4
Molecular Weight255.25 g/mol
Exact Mass255.09
IUPAC Namemethyl 4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CC(N)C(=O)OC)cc1F
InChIInChI=1S/C12H14FNO4/c1-17-11(15)8-4-3-7(5-9(8)13)6-10(14)12(16)18-2/h3-5,10H,6,14H2,1-2H3
InChIKeyOFXXGAIMGFIUSL-UHFFFAOYSA-N
XLogP0.66
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorobenzoate?
The IUPAC name of methyl 4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorobenzoate (CID 22669242) is methyl 4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorobenzoate.
What is the SMILES notation for methyl 4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorobenzoate?
The canonical SMILES for methyl 4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorobenzoate is COC(=O)c1ccc(CC(N)C(=O)OC)cc1F.
What is the InChIKey of methyl 4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorobenzoate?
The InChIKey is OFXXGAIMGFIUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-17-11(15)8-4-3-7(5-9(8)13)6-10(14)12(16)18-2/h3-5,10H,6,14H2,1-2H3.
What are the key properties of methyl 4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorobenzoate?
methyl 4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorobenzoate has a molecular weight of 255.25 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorobenzoate is sourced from PubChem (CID 22669242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).