2-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid

C15H18BrNO4 — CID 103162104

IUPAC2-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid
SMILESCCOC1CC(CC(=O)Nc2ccc(Br)c(C(=O)O)c2)C1
InChIInChI=1S/C15H18BrNO4/c1-2-21-11-5-9(6-11)7-14(18)17-10-3-4-13(16)12(8-10)15(19)20/h3-4,8-9,11H,2,5-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyQCYNDWJJFDLNRF-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.29
Rot. Bonds6

About 2-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid

2-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid (PubChem CID 103162104) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 2-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid
PubChem CID103162104
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name2-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid
SMILESCCOC1CC(CC(=O)Nc2ccc(Br)c(C(=O)O)c2)C1
InChIInChI=1S/C15H18BrNO4/c1-2-21-11-5-9(6-11)7-14(18)17-10-3-4-13(16)12(8-10)15(19)20/h3-4,8-9,11H,2,5-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyQCYNDWJJFDLNRF-UHFFFAOYSA-N
XLogP3.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid
CID 103162083
N-(3-amino-4-ethylphenyl)-2-(3-ethoxycyclobutyl)acetamide
CID 103161581
2-[4-[[2-(3-ethoxycyclobutyl)acetyl]amino]phenyl]acetic acid
CID 103161737
N-(2-bromo-5-fluorophenyl)-2-(3-ethoxycyclobutyl)acetamide
CID 103270141
N-(4-amino-3-fluorophenyl)-2-(3-ethoxycyclobutyl)acetamide
CID 103161664
2-(3-ethoxycyclobutyl)-N-(4-sulfamoylphenyl)acetamide
CID 103164408
2-bromo-5-(4-ethoxybutanoylamino)benzoic acid
CID 113281018
5-chloro-2-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid
CID 103161729
N-(2-bromo-4-hydroxyphenyl)-2-(3-ethoxycyclobutyl)acetamide
CID 138015104
3-[[2-(3-ethoxycyclobutyl)acetyl]amino]-2-methylbenzoic acid
CID 103161884
N-(3-cyano-4-fluorophenyl)-2-(3-ethoxycyclobutyl)acetamide
CID 103163570
2-bromo-5-(pentanoylamino)benzoic acid
CID 115295715

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid?
The IUPAC name of 2-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid (CID 103162104) is 2-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid is CCOC1CC(CC(=O)Nc2ccc(Br)c(C(=O)O)c2)C1.
What is the InChIKey of 2-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid?
The InChIKey is QCYNDWJJFDLNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-2-21-11-5-9(6-11)7-14(18)17-10-3-4-13(16)12(8-10)15(19)20/h3-4,8-9,11H,2,5-7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid?
2-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid has a molecular weight of 356.22 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 103162104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).