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

C13H14BrNO4 — CID 113396648

IUPAC3-[(4-bromo-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
SMILESCc1cc(C(=O)NC2(C(=O)O)CCOC2)ccc1Br
InChIInChI=1S/C13H14BrNO4/c1-8-6-9(2-3-10(8)14)11(16)15-13(12(17)18)4-5-19-7-13/h2-3,6H,4-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyBBZUZCKMEIZXLN-UHFFFAOYSA-N
MW328.16 g/mol
LogP1.73
Rot. Bonds3

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

3-[(4-bromo-3-methylbenzoyl)amino]oxolane-3-carboxylic acid (PubChem CID 113396648) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 3-[(4-bromo-3-methylbenzoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromo-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
PubChem CID113396648
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name3-[(4-bromo-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
SMILESCc1cc(C(=O)NC2(C(=O)O)CCOC2)ccc1Br
InChIInChI=1S/C13H14BrNO4/c1-8-6-9(2-3-10(8)14)11(16)15-13(12(17)18)4-5-19-7-13/h2-3,6H,4-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyBBZUZCKMEIZXLN-UHFFFAOYSA-N
XLogP1.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-hydroxy-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 107674961
3-[(4-bromo-3-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 64889400
3-[(4-fluoro-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 64890379
3-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 64889078
3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 103925896
3-[(3-methoxy-4-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 64889609
3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid
CID 107971497
4-[(4-hydroxy-3-methylbenzoyl)amino]oxane-4-carboxylic acid
CID 107675089
3-[[4-(dimethylamino)benzoyl]amino]oxolane-3-carboxylic acid
CID 64890394
(3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid
CID 141279182
3-[(3-methoxybenzoyl)amino]oxolane-3-carboxylic acid
CID 64888035
4-bromo-N-[1-(hydroxymethyl)cyclopropyl]-3-methylbenzamide
CID 115877703

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-methylbenzoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(4-bromo-3-methylbenzoyl)amino]oxolane-3-carboxylic acid (CID 113396648) is 3-[(4-bromo-3-methylbenzoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(4-bromo-3-methylbenzoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(4-bromo-3-methylbenzoyl)amino]oxolane-3-carboxylic acid is Cc1cc(C(=O)NC2(C(=O)O)CCOC2)ccc1Br.
What is the InChIKey of 3-[(4-bromo-3-methylbenzoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is BBZUZCKMEIZXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-8-6-9(2-3-10(8)14)11(16)15-13(12(17)18)4-5-19-7-13/h2-3,6H,4-5,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(4-bromo-3-methylbenzoyl)amino]oxolane-3-carboxylic acid?
3-[(4-bromo-3-methylbenzoyl)amino]oxolane-3-carboxylic acid has a molecular weight of 328.16 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-methylbenzoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 113396648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).