5-bromo-2-[1-(tert-butylamino)-1-oxopropan-2-yl]oxybenzoic acid

C14H18BrNO4 — CID 43088976

IUPAC5-bromo-2-[1-(tert-butylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCC(Oc1ccc(Br)cc1C(=O)O)C(=O)NC(C)(C)C
InChIInChI=1S/C14H18BrNO4/c1-8(12(17)16-14(2,3)4)20-11-6-5-9(15)7-10(11)13(18)19/h5-8H,1-4H3,(H,16,17)(H,18,19)
InChIKeyREYLFRUNVISISQ-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.83
Rot. Bonds4

About 5-bromo-2-[1-(tert-butylamino)-1-oxopropan-2-yl]oxybenzoic acid

5-bromo-2-[1-(tert-butylamino)-1-oxopropan-2-yl]oxybenzoic acid (PubChem CID 43088976) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 5-bromo-2-[1-(tert-butylamino)-1-oxopropan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name5-bromo-2-[1-(tert-butylamino)-1-oxopropan-2-yl]oxybenzoic acid
PubChem CID43088976
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name5-bromo-2-[1-(tert-butylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCC(Oc1ccc(Br)cc1C(=O)O)C(=O)NC(C)(C)C
InChIInChI=1S/C14H18BrNO4/c1-8(12(17)16-14(2,3)4)20-11-6-5-9(15)7-10(11)13(18)19/h5-8H,1-4H3,(H,16,17)(H,18,19)
InChIKeyREYLFRUNVISISQ-UHFFFAOYSA-N
XLogP2.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-(4-chloro-2-fluorophenoxy)propanamide
CID 113219152
2-(4-bromo-2-carbamothioylphenoxy)-N-pentan-3-ylpropanamide
CID 83136097
2-[2-[1-(tert-butylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid
CID 80741308
methyl (2S)-2-(2-acetyl-4-bromophenoxy)propanoate
CID 94158655
5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid
CID 54854192
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-(2-methylbutan-2-yl)propanamide
CID 62369855
5-bromo-2-(1-morpholin-4-yl-1-oxopropan-2-yl)oxybenzoic acid
CID 43084682
2-(2-amino-4-methoxyphenoxy)-N-tert-butylpropanamide
CID 43116016
3-bromo-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 63052137
2-(2-bromo-5-nitrophenoxy)-N-tert-butylpropanamide
CID 103013432
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
5-methoxy-2-[1-(methylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43267774

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-(tert-butylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The IUPAC name of 5-bromo-2-[1-(tert-butylamino)-1-oxopropan-2-yl]oxybenzoic acid (CID 43088976) is 5-bromo-2-[1-(tert-butylamino)-1-oxopropan-2-yl]oxybenzoic acid.
What is the SMILES notation for 5-bromo-2-[1-(tert-butylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The canonical SMILES for 5-bromo-2-[1-(tert-butylamino)-1-oxopropan-2-yl]oxybenzoic acid is CC(Oc1ccc(Br)cc1C(=O)O)C(=O)NC(C)(C)C.
What is the InChIKey of 5-bromo-2-[1-(tert-butylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The InChIKey is REYLFRUNVISISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-8(12(17)16-14(2,3)4)20-11-6-5-9(15)7-10(11)13(18)19/h5-8H,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 5-bromo-2-[1-(tert-butylamino)-1-oxopropan-2-yl]oxybenzoic acid?
5-bromo-2-[1-(tert-butylamino)-1-oxopropan-2-yl]oxybenzoic acid has a molecular weight of 344.21 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-(tert-butylamino)-1-oxopropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 43088976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).