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

C14H15BrClNO4 — CID 107997975

IUPAC4-[(3-bromo-4-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)c1ccc(Cl)c(Br)c1)C1COCC1C(=O)O
InChIInChI=1S/C14H15BrClNO4/c1-2-17(12-7-21-6-9(12)14(19)20)13(18)8-3-4-11(16)10(15)5-8/h3-5,9,12H,2,6-7H2,1H3,(H,19,20)
InChIKeyHWULRBKNCXZEBF-UHFFFAOYSA-N
MW376.63 g/mol
LogP2.66
Rot. Bonds4

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

4-[(3-bromo-4-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid (PubChem CID 107997975) has the molecular formula C14H15BrClNO4 and a molecular weight of 376.63 g/mol. Its IUPAC name is 4-[(3-bromo-4-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromo-4-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
PubChem CID107997975
Molecular FormulaC14H15BrClNO4
Molecular Weight376.63 g/mol
Exact Mass374.99
IUPAC Name4-[(3-bromo-4-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)c1ccc(Cl)c(Br)c1)C1COCC1C(=O)O
InChIInChI=1S/C14H15BrClNO4/c1-2-17(12-7-21-6-9(12)14(19)20)13(18)8-3-4-11(16)10(15)5-8/h3-5,9,12H,2,6-7H2,1H3,(H,19,20)
InChIKeyHWULRBKNCXZEBF-UHFFFAOYSA-N
XLogP2.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.63
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromo-3-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 81290208
4-[(3-chloro-4-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 82872449
4-[(3,4-dihydroxybenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 107728145
3-bromo-4-chloro-N-cyclopropyl-N-ethylbenzamide
CID 103841594
4-[(2,4-dichlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 66245241
4-[ethyl-(4-methoxybenzoyl)amino]oxolane-3-carboxylic acid
CID 66245647
4-[ethyl-(2-methylpyridine-4-carbonyl)amino]oxolane-3-carboxylic acid
CID 106752679
4-[(5-chloro-2-methylbenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 82872052
4-[(3-bromo-2-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 107949307
4-[ethyl-(5-methylpyridine-3-carbonyl)amino]oxolane-3-carboxylic acid
CID 66245826
4-[ethyl-(5-hydroxypyridine-3-carbonyl)amino]oxolane-3-carboxylic acid
CID 66246419
4-[ethyl(1H-pyrazole-4-carbonyl)amino]oxolane-3-carboxylic acid
CID 66246233

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-bromo-4-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid (CID 107997975) is 4-[(3-bromo-4-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-bromo-4-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-bromo-4-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid is CCN(C(=O)c1ccc(Cl)c(Br)c1)C1COCC1C(=O)O.
What is the InChIKey of 4-[(3-bromo-4-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid?
The InChIKey is HWULRBKNCXZEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNO4/c1-2-17(12-7-21-6-9(12)14(19)20)13(18)8-3-4-11(16)10(15)5-8/h3-5,9,12H,2,6-7H2,1H3,(H,19,20).
What are the key properties of 4-[(3-bromo-4-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid?
4-[(3-bromo-4-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid has a molecular weight of 376.63 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 107997975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).