4-[(3-bromo-4-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid

C14H16BrNO4 — CID 81472353

IUPAC4-[(3-bromo-4-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
SMILESCc1ccc(C(=O)NC2COCC2(C)C(=O)O)cc1Br
InChIInChI=1S/C14H16BrNO4/c1-8-3-4-9(5-10(8)15)12(17)16-11-6-20-7-14(11,2)13(18)19/h3-5,11H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyWGNLWGJOYHLFIX-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.98
Rot. Bonds3

About 4-[(3-bromo-4-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid

4-[(3-bromo-4-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid (PubChem CID 81472353) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 4-[(3-bromo-4-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromo-4-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
PubChem CID81472353
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name4-[(3-bromo-4-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
SMILESCc1ccc(C(=O)NC2COCC2(C)C(=O)O)cc1Br
InChIInChI=1S/C14H16BrNO4/c1-8-3-4-9(5-10(8)15)12(17)16-11-6-20-7-14(11,2)13(18)19/h3-5,11H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyWGNLWGJOYHLFIX-UHFFFAOYSA-N
XLogP1.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 107675005
4-[(4-hydroxybenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66254723
4-[(4-carbamoylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66256427
4-[(4-amino-3-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66249336
3-bromo-N-(2,2-dimethylcyclopropyl)-4-methylbenzamide
CID 79466662
3-methyl-4-[(1-methyl-2-oxopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid
CID 66256432
4-(1H-indole-6-carbonylamino)-3-methyloxolane-3-carboxylic acid
CID 66257202
4-[[4-(hydroxymethyl)benzoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66250277
3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
CID 66256255
4-[(3-chloro-5-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 81323538
3-methyl-4-[(2-methyl-5-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
CID 66255670
4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-methyloxolane-3-carboxylic acid
CID 114326744

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-bromo-4-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid (CID 81472353) is 4-[(3-bromo-4-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-bromo-4-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-bromo-4-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid is Cc1ccc(C(=O)NC2COCC2(C)C(=O)O)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is WGNLWGJOYHLFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-8-3-4-9(5-10(8)15)12(17)16-11-6-20-7-14(11,2)13(18)19/h3-5,11H,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(3-bromo-4-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid?
4-[(3-bromo-4-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 342.19 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 81472353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).