2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-fluorobenzoic acid

C13H14FNO4 — CID 113281438

IUPAC2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-fluorobenzoic acid
SMILESCN(C(=O)COc1ccc(F)cc1C(=O)O)C1CC1
InChIInChI=1S/C13H14FNO4/c1-15(9-3-4-9)12(16)7-19-11-5-2-8(14)6-10(11)13(17)18/h2,5-6,9H,3-4,7H2,1H3,(H,17,18)
InChIKeyUAASPPSMRBFMEC-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.52
Rot. Bonds5

About 2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-fluorobenzoic acid

2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-fluorobenzoic acid (PubChem CID 113281438) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is 2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-fluorobenzoic acid
PubChem CID113281438
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-fluorobenzoic acid
SMILESCN(C(=O)COc1ccc(F)cc1C(=O)O)C1CC1
InChIInChI=1S/C13H14FNO4/c1-15(9-3-4-9)12(16)7-19-11-5-2-8(14)6-10(11)13(17)18/h2,5-6,9H,3-4,7H2,1H3,(H,17,18)
InChIKeyUAASPPSMRBFMEC-UHFFFAOYSA-N
XLogP1.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-methylbenzoic acid
CID 61488849
2-(2-bromo-4-fluorophenoxy)-N-cyclohexyl-N-methylacetamide
CID 112786473
2-[2-[cyclohexyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 43214278
2-[2-(2-aminoethyl)-4-fluorophenoxy]-N-cyclopropyl-N-methylacetamide
CID 107699900
2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-4-methoxybenzoic acid
CID 61488783
2-(carboxymethoxy)-5-fluorobenzoic acid
CID 13013035
2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-3-ethoxybenzoic acid
CID 61488462
2-(2-chloro-4-fluorophenoxy)-N-methyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119441205
3-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]pyridine-2-carboxylic acid
CID 54957131
2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]acetic acid
CID 60825836
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,4-difluorophenoxy)-N-methylacetamide
CID 134706613
2-(2-acetyl-4-nitrophenoxy)-N-cyclopropyl-N-methylacetamide
CID 115774350

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-fluorobenzoic acid?
The IUPAC name of 2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-fluorobenzoic acid (CID 113281438) is 2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-fluorobenzoic acid?
The canonical SMILES for 2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-fluorobenzoic acid is CN(C(=O)COc1ccc(F)cc1C(=O)O)C1CC1.
What is the InChIKey of 2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-fluorobenzoic acid?
The InChIKey is UAASPPSMRBFMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-15(9-3-4-9)12(16)7-19-11-5-2-8(14)6-10(11)13(17)18/h2,5-6,9H,3-4,7H2,1H3,(H,17,18).
What are the key properties of 2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-fluorobenzoic acid?
2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-fluorobenzoic acid has a molecular weight of 267.26 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-fluorobenzoic acid is sourced from PubChem (CID 113281438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).