4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid

C15H18BrNO4 — CID 115438275

IUPAC4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(Br)cc1C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H18BrNO4/c1-10-2-3-11(16)8-12(10)13(18)17-9-15(14(19)20)4-6-21-7-5-15/h2-3,8H,4-7,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyVKQJUWPRJCIWHB-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.37
Rot. Bonds4

About 4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid

4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 115438275) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID115438275
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(Br)cc1C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H18BrNO4/c1-10-2-3-11(16)8-12(10)13(18)17-9-15(14(19)20)4-6-21-7-5-15/h2-3,8H,4-7,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyVKQJUWPRJCIWHB-UHFFFAOYSA-N
XLogP2.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438299
4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438197
5-bromo-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methylbenzamide
CID 113294009
4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438527
4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 82809123
5-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzamide
CID 107302287
5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methylbenzamide
CID 115455960
4-[[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542813
4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542427
4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438483
4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438418
1-[[(5-bromo-2-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435679

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid (CID 115438275) is 4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid is Cc1ccc(Br)cc1C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is VKQJUWPRJCIWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-10-2-3-11(16)8-12(10)13(18)17-9-15(14(19)20)4-6-21-7-5-15/h2-3,8H,4-7,9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 356.22 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115438275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).