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

C15H18BrNO4 — CID 103162083

IUPAC3-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid
SMILESCCOC1CC(CC(=O)Nc2cc(Br)cc(C(=O)O)c2)C1
InChIInChI=1S/C15H18BrNO4/c1-2-21-13-3-9(4-13)5-14(18)17-12-7-10(15(19)20)6-11(16)8-12/h6-9,13H,2-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyLZOPTLSGLLIVEY-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.29
Rot. Bonds6

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

3-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid (PubChem CID 103162083) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 3-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid
PubChem CID103162083
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name3-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid
SMILESCCOC1CC(CC(=O)Nc2cc(Br)cc(C(=O)O)c2)C1
InChIInChI=1S/C15H18BrNO4/c1-2-21-13-3-9(4-13)5-14(18)17-12-7-10(15(19)20)6-11(16)8-12/h6-9,13H,2-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyLZOPTLSGLLIVEY-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

2-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid
CID 103162104
2-[[2-(3-ethoxycyclobutyl)acetyl]amino]pyridine-4-carboxylic acid
CID 103161966
N-(5-bromo-2-cyanophenyl)-2-(3-ethoxycyclobutyl)acetamide
CID 103278055
2-[4-[[2-(3-ethoxycyclobutyl)acetyl]amino]phenyl]acetic acid
CID 103161737
N-(3-amino-4-ethylphenyl)-2-(3-ethoxycyclobutyl)acetamide
CID 103161581
N-(2-bromo-4-hydroxyphenyl)-2-(3-ethoxycyclobutyl)acetamide
CID 138015104
N-(2-bromo-5-fluorophenyl)-2-(3-ethoxycyclobutyl)acetamide
CID 103270141
2-(3-ethoxycyclobutyl)-N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
CID 103166077
N-(4-amino-3-fluorophenyl)-2-(3-ethoxycyclobutyl)acetamide
CID 103161664
N-(3-cyano-4-fluorophenyl)-2-(3-ethoxycyclobutyl)acetamide
CID 103163570
2-(3-ethoxycyclobutyl)-N-(4-sulfamoylphenyl)acetamide
CID 103164408
N-(3-bromophenyl)-2-[(3-ethoxycyclobutyl)amino]acetamide
CID 103949779

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid?
The IUPAC name of 3-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid (CID 103162083) is 3-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid is CCOC1CC(CC(=O)Nc2cc(Br)cc(C(=O)O)c2)C1.
What is the InChIKey of 3-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid?
The InChIKey is LZOPTLSGLLIVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-2-21-13-3-9(4-13)5-14(18)17-12-7-10(15(19)20)6-11(16)8-12/h6-9,13H,2-5H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid?
3-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 3-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 103162083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).