5-[[(2-bromo-3-methylbenzoyl)amino]methyl]oxolane-2-carboxylic acid

C14H16BrNO4 — CID 107981508

IUPAC5-[[(2-bromo-3-methylbenzoyl)amino]methyl]oxolane-2-carboxylic acid
SMILESCc1cccc(C(=O)NCC2CCC(C(=O)O)O2)c1Br
InChIInChI=1S/C14H16BrNO4/c1-8-3-2-4-10(12(8)15)13(17)16-7-9-5-6-11(20-9)14(18)19/h2-4,9,11H,5-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyXBQGIDWPSNUMSJ-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.12
Rot. Bonds4

About 5-[[(2-bromo-3-methylbenzoyl)amino]methyl]oxolane-2-carboxylic acid

5-[[(2-bromo-3-methylbenzoyl)amino]methyl]oxolane-2-carboxylic acid (PubChem CID 107981508) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 5-[[(2-bromo-3-methylbenzoyl)amino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-bromo-3-methylbenzoyl)amino]methyl]oxolane-2-carboxylic acid
PubChem CID107981508
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name5-[[(2-bromo-3-methylbenzoyl)amino]methyl]oxolane-2-carboxylic acid
SMILESCc1cccc(C(=O)NCC2CCC(C(=O)O)O2)c1Br
InChIInChI=1S/C14H16BrNO4/c1-8-3-2-4-10(12(8)15)13(17)16-7-9-5-6-11(20-9)14(18)19/h2-4,9,11H,5-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyXBQGIDWPSNUMSJ-UHFFFAOYSA-N
XLogP2.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(2-chlorofuran-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid
CID 106683549
2-bromo-3-methyl-N-(oxan-3-ylmethyl)benzamide
CID 113338886
2-bromo-3-methyl-N-[(1-methylpiperidin-3-yl)methyl]benzamide
CID 113339088
5-[[(4-bromo-2-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid
CID 115368693
5-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]oxolane-2-carboxylic acid
CID 107949352
2-bromo-N-[(2-bromocyclohexyl)methyl]-3-methylbenzamide
CID 114024074
2-bromo-N-(2-cyclobutylethyl)-3-methylbenzamide
CID 103855320
5-[[(2-aminobenzoyl)amino]methyl]oxolane-2-carboxamide
CID 119946036
2-[(2-bromo-3-methylbenzoyl)amino]acetic acid
CID 106703070
5-[[(2-amino-4-methoxybenzoyl)amino]methyl]oxolane-2-carboxylic acid
CID 115413552
2-bromo-N-(2-cyclopropylpropyl)-3-methylbenzamide
CID 103853537
2-bromo-N-(2-bromo-2-cyclopropylethyl)-3-methylbenzamide
CID 107983998

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-bromo-3-methylbenzoyl)amino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[(2-bromo-3-methylbenzoyl)amino]methyl]oxolane-2-carboxylic acid (CID 107981508) is 5-[[(2-bromo-3-methylbenzoyl)amino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[(2-bromo-3-methylbenzoyl)amino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[(2-bromo-3-methylbenzoyl)amino]methyl]oxolane-2-carboxylic acid is Cc1cccc(C(=O)NCC2CCC(C(=O)O)O2)c1Br.
What is the InChIKey of 5-[[(2-bromo-3-methylbenzoyl)amino]methyl]oxolane-2-carboxylic acid?
The InChIKey is XBQGIDWPSNUMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-8-3-2-4-10(12(8)15)13(17)16-7-9-5-6-11(20-9)14(18)19/h2-4,9,11H,5-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-[[(2-bromo-3-methylbenzoyl)amino]methyl]oxolane-2-carboxylic acid?
5-[[(2-bromo-3-methylbenzoyl)amino]methyl]oxolane-2-carboxylic acid has a molecular weight of 342.19 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-bromo-3-methylbenzoyl)amino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 107981508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).