2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]oxy-4-fluorobenzoic acid

C14H18FNO4 — CID 107014270

IUPAC2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]oxy-4-fluorobenzoic acid
SMILESCCC(C)NC(=O)C(C)Oc1cc(F)ccc1C(=O)O
InChIInChI=1S/C14H18FNO4/c1-4-8(2)16-13(17)9(3)20-12-7-10(15)5-6-11(12)14(18)19/h5-9H,4H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyNCFDWGLDWXPSAI-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.21
Rot. Bonds6

About 2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]oxy-4-fluorobenzoic acid

2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]oxy-4-fluorobenzoic acid (PubChem CID 107014270) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]oxy-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]oxy-4-fluorobenzoic acid
PubChem CID107014270
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]oxy-4-fluorobenzoic acid
SMILESCCC(C)NC(=O)C(C)Oc1cc(F)ccc1C(=O)O
InChIInChI=1S/C14H18FNO4/c1-4-8(2)16-13(17)9(3)20-12-7-10(15)5-6-11(12)14(18)19/h5-9H,4H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyNCFDWGLDWXPSAI-UHFFFAOYSA-N
XLogP2.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid
CID 107014203
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-butan-2-ylpropanamide
CID 63368153
4-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 107014376
2-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentan-3-ylpropanamide
CID 78934187
(2S)-N-[(2S)-butan-2-yl]-2-(2-ethylphenoxy)propanamide
CID 92676181
2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-pentan-3-ylpropanamide
CID 63367985
2-(2-acetyl-5-methoxyphenoxy)-N-butan-2-ylpropanamide
CID 115279935
(2R)-N-[(2R)-butan-2-yl]-2-(2-methoxyphenoxy)propanamide
CID 9179566
2-(2-bromo-4-fluorophenoxy)-N-pentan-2-ylpropanamide
CID 43112360
2-(2-bromophenoxy)-N-butan-2-ylpropanamide
CID 43117128
4-fluoro-2-(fluoromethoxy)benzoic acid
CID 175294892
(2S)-N-[(2S)-butan-2-yl]-2-(2,4-dimethylphenoxy)propanamide
CID 9173478

Frequently Asked Questions

What is the IUPAC name of 2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]oxy-4-fluorobenzoic acid?
The IUPAC name of 2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]oxy-4-fluorobenzoic acid (CID 107014270) is 2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]oxy-4-fluorobenzoic acid.
What is the SMILES notation for 2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]oxy-4-fluorobenzoic acid?
The canonical SMILES for 2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]oxy-4-fluorobenzoic acid is CCC(C)NC(=O)C(C)Oc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]oxy-4-fluorobenzoic acid?
The InChIKey is NCFDWGLDWXPSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-4-8(2)16-13(17)9(3)20-12-7-10(15)5-6-11(12)14(18)19/h5-9H,4H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]oxy-4-fluorobenzoic acid?
2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]oxy-4-fluorobenzoic acid has a molecular weight of 283.30 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]oxy-4-fluorobenzoic acid is sourced from PubChem (CID 107014270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).