4-[(3-bromo-2-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid

C14H15BrFNO4 — CID 107949307

IUPAC4-[(3-bromo-2-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)c1cccc(Br)c1F)C1COCC1C(=O)O
InChIInChI=1S/C14H15BrFNO4/c1-2-17(11-7-21-6-9(11)14(19)20)13(18)8-4-3-5-10(15)12(8)16/h3-5,9,11H,2,6-7H2,1H3,(H,19,20)
InChIKeyILVPHOQLUVOCDW-UHFFFAOYSA-N
MW360.18 g/mol
LogP2.15
Rot. Bonds4

About 4-[(3-bromo-2-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid

4-[(3-bromo-2-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid (PubChem CID 107949307) has the molecular formula C14H15BrFNO4 and a molecular weight of 360.18 g/mol. Its IUPAC name is 4-[(3-bromo-2-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromo-2-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
PubChem CID107949307
Molecular FormulaC14H15BrFNO4
Molecular Weight360.18 g/mol
Exact Mass359.02
IUPAC Name4-[(3-bromo-2-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)c1cccc(Br)c1F)C1COCC1C(=O)O
InChIInChI=1S/C14H15BrFNO4/c1-2-17(11-7-21-6-9(11)14(19)20)13(18)8-4-3-5-10(15)12(8)16/h3-5,9,11H,2,6-7H2,1H3,(H,19,20)
InChIKeyILVPHOQLUVOCDW-UHFFFAOYSA-N
XLogP2.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-bromo-2-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid (CID 107949307) is 4-[(3-bromo-2-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-bromo-2-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-bromo-2-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid is CCN(C(=O)c1cccc(Br)c1F)C1COCC1C(=O)O.
What is the InChIKey of 4-[(3-bromo-2-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid?
The InChIKey is ILVPHOQLUVOCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO4/c1-2-17(11-7-21-6-9(11)14(19)20)13(18)8-4-3-5-10(15)12(8)16/h3-5,9,11H,2,6-7H2,1H3,(H,19,20).
What are the key properties of 4-[(3-bromo-2-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid?
4-[(3-bromo-2-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid has a molecular weight of 360.18 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 107949307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).