4-[3-(cyclopropylamino)-3-oxopropoxy]-3-fluorobenzoic acid

C13H14FNO4 — CID 107690083

IUPAC4-[3-(cyclopropylamino)-3-oxopropoxy]-3-fluorobenzoic acid
SMILESO=C(CCOc1ccc(C(=O)O)cc1F)NC1CC1
InChIInChI=1S/C13H14FNO4/c14-10-7-8(13(17)18)1-4-11(10)19-6-5-12(16)15-9-2-3-9/h1,4,7,9H,2-3,5-6H2,(H,15,16)(H,17,18)
InChIKeyPWSYEWITDQMSHG-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.57
Rot. Bonds6

About 4-[3-(cyclopropylamino)-3-oxopropoxy]-3-fluorobenzoic acid

4-[3-(cyclopropylamino)-3-oxopropoxy]-3-fluorobenzoic acid (PubChem CID 107690083) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is 4-[3-(cyclopropylamino)-3-oxopropoxy]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(cyclopropylamino)-3-oxopropoxy]-3-fluorobenzoic acid
PubChem CID107690083
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name4-[3-(cyclopropylamino)-3-oxopropoxy]-3-fluorobenzoic acid
SMILESO=C(CCOc1ccc(C(=O)O)cc1F)NC1CC1
InChIInChI=1S/C13H14FNO4/c14-10-7-8(13(17)18)1-4-11(10)19-6-5-12(16)15-9-2-3-9/h1,4,7,9H,2-3,5-6H2,(H,15,16)(H,17,18)
InChIKeyPWSYEWITDQMSHG-UHFFFAOYSA-N
XLogP1.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

N-cyclopropyl-3-(2-fluoro-5-methylphenoxy)propanamide
CID 64853538
N-cyclopropyl-3-[2-fluoro-4-(propylaminomethyl)phenoxy]propanamide
CID 107687315
4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid
CID 102741131
4-chloro-2-[3-(cyclopropylamino)-3-oxopropoxy]benzoic acid
CID 55098633
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
cis-(1S,3R)-3-[4-(2,4-difluorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid
CID 120675535
3-[4-chloro-2-[(cyclopropylamino)methyl]phenoxy]-N-cyclopropylpropanamide
CID 62626106
3-(2-acetyl-4-chlorophenoxy)-N-cyclopropylpropanamide
CID 62628472
2-[3-(cyclopropylamino)-3-oxopropoxy]-5-nitrobenzoic acid
CID 62628474
2-[2-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]acetic acid
CID 80740402
4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-3,5-difluorobenzoic acid
CID 79400805
3-(2-amino-6-fluorophenoxy)-N-cyclopropylpropanamide
CID 104831210

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylamino)-3-oxopropoxy]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-(cyclopropylamino)-3-oxopropoxy]-3-fluorobenzoic acid (CID 107690083) is 4-[3-(cyclopropylamino)-3-oxopropoxy]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(cyclopropylamino)-3-oxopropoxy]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-(cyclopropylamino)-3-oxopropoxy]-3-fluorobenzoic acid is O=C(CCOc1ccc(C(=O)O)cc1F)NC1CC1.
What is the InChIKey of 4-[3-(cyclopropylamino)-3-oxopropoxy]-3-fluorobenzoic acid?
The InChIKey is PWSYEWITDQMSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c14-10-7-8(13(17)18)1-4-11(10)19-6-5-12(16)15-9-2-3-9/h1,4,7,9H,2-3,5-6H2,(H,15,16)(H,17,18).
What are the key properties of 4-[3-(cyclopropylamino)-3-oxopropoxy]-3-fluorobenzoic acid?
4-[3-(cyclopropylamino)-3-oxopropoxy]-3-fluorobenzoic acid has a molecular weight of 267.26 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylamino)-3-oxopropoxy]-3-fluorobenzoic acid is sourced from PubChem (CID 107690083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).