2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid

C13H14FNO4 — CID 112612134

IUPAC2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid
SMILESCC(Oc1c(F)cccc1C(=O)O)C(=O)NC1CC1
InChIInChI=1S/C13H14FNO4/c1-7(12(16)15-8-5-6-8)19-11-9(13(17)18)3-2-4-10(11)14/h2-4,7-8H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyBIBJQTVMZVBGOB-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.57
Rot. Bonds5

About 2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid

2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid (PubChem CID 112612134) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is 2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid
PubChem CID112612134
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid
SMILESCC(Oc1c(F)cccc1C(=O)O)C(=O)NC1CC1
InChIInChI=1S/C13H14FNO4/c1-7(12(16)15-8-5-6-8)19-11-9(13(17)18)3-2-4-10(11)14/h2-4,7-8H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyBIBJQTVMZVBGOB-UHFFFAOYSA-N
XLogP1.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 115956076
2-[1-(diethylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid
CID 115956001
3-fluoro-2-(1-phenylethoxy)benzoic acid
CID 55101618
3-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 66276514
3-fluoro-2-pentan-2-yloxybenzoic acid
CID 102980945
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508641
2-[2-(2-aminoethyl)-6-methylphenoxy]-N-cyclopropylpropanamide
CID 112614872
cis-(1R,3S)-3-[2-(2-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 106320893
2-(4-chlorophenoxy)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]propanamide
CID 55703255
2-[2-(2-aminoethyl)-6-methoxyphenoxy]-N-cyclopropylpropanamide
CID 60904735
N-cyclopropyl-2-(4-phenoxyphenoxy)propanamide
CID 4793506
(2R)-2-(3-chloro-4-fluorophenoxy)-N-cyclopropylpropanamide
CID 7751160

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid?
The IUPAC name of 2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid (CID 112612134) is 2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid.
What is the SMILES notation for 2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid?
The canonical SMILES for 2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid is CC(Oc1c(F)cccc1C(=O)O)C(=O)NC1CC1.
What is the InChIKey of 2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid?
The InChIKey is BIBJQTVMZVBGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-7(12(16)15-8-5-6-8)19-11-9(13(17)18)3-2-4-10(11)14/h2-4,7-8H,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid?
2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid has a molecular weight of 267.26 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid is sourced from PubChem (CID 112612134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).