4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid

C13H14BrNO4 — CID 113280132

IUPAC4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)c1ccccc1Br
InChIInChI=1S/C13H14BrNO4/c14-10-4-2-1-3-9(10)11(16)15-13(12(17)18)5-7-19-8-6-13/h1-4H,5-8H2,(H,15,16)(H,17,18)
InChIKeyCFVAPXPECQRMMY-UHFFFAOYSA-N
MW328.16 g/mol
LogP1.81
Rot. Bonds3

About 4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid

4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid (PubChem CID 113280132) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid
PubChem CID113280132
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)c1ccccc1Br
InChIInChI=1S/C13H14BrNO4/c14-10-4-2-1-3-9(10)11(16)15-13(12(17)18)5-7-19-8-6-13/h1-4H,5-8H2,(H,15,16)(H,17,18)
InChIKeyCFVAPXPECQRMMY-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-iodobenzoyl)amino]oxane-4-carboxylic acid
CID 115291425
2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
CID 106304763
2-bromo-N-(4-cyanooxan-4-yl)benzamide
CID 82308733
4-[(3-hydroxy-2-methylbenzoyl)amino]oxane-4-carboxylic acid
CID 82826795
4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid
CID 113280104
4-[(2-hydroxy-3-methylbenzoyl)amino]oxane-4-carboxylic acid
CID 115291380
3-[(3-bromopyridine-4-carbonyl)amino]oxolane-3-carboxylic acid
CID 120532728
2-bromo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 1340930
4-[(2-methylsulfanylpyridine-3-carbonyl)amino]oxane-4-carboxylic acid
CID 115291465
4-[(4-hydroxybenzoyl)amino]oxane-4-carboxylic acid
CID 115291748
4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid
CID 115291662
1-[(2,5-dibromobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 114368106

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid (CID 113280132) is 4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid is O=C(NC1(C(=O)O)CCOCC1)c1ccccc1Br.
What is the InChIKey of 4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid?
The InChIKey is CFVAPXPECQRMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c14-10-4-2-1-3-9(10)11(16)15-13(12(17)18)5-7-19-8-6-13/h1-4H,5-8H2,(H,15,16)(H,17,18).
What are the key properties of 4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid?
4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid has a molecular weight of 328.16 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 113280132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).