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

C14H15ClFNO4 — CID 82872449

IUPAC4-[(3-chloro-4-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)c1ccc(F)c(Cl)c1)C1COCC1C(=O)O
InChIInChI=1S/C14H15ClFNO4/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)
InChIKeyRAAWWFLQOJULIJ-UHFFFAOYSA-N
MW315.73 g/mol
LogP2.04
Rot. Bonds4

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

4-[(3-chloro-4-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid (PubChem CID 82872449) has the molecular formula C14H15ClFNO4 and a molecular weight of 315.73 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
PubChem CID82872449
Molecular FormulaC14H15ClFNO4
Molecular Weight315.73 g/mol
Exact Mass315.07
IUPAC Name4-[(3-chloro-4-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)c1ccc(F)c(Cl)c1)C1COCC1C(=O)O
InChIInChI=1S/C14H15ClFNO4/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)
InChIKeyRAAWWFLQOJULIJ-UHFFFAOYSA-N
XLogP2.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 52.04
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-bromo-4-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 107997975
4-[(2,4-dichlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 66245241
4-[(3,4-dihydroxybenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 107728145
4-[(5-chloro-2-methylbenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 82872052
4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 81157408
4-[ethyl-(2-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 66245238
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-[ethyl-(5-hydroxypyridine-3-carbonyl)amino]oxolane-3-carboxylic acid
CID 66246419
4-[ethyl-(5-methylpyridine-3-carbonyl)amino]oxolane-3-carboxylic acid
CID 66245826
4-[1-(2,4-dichlorophenyl)ethyl-ethylamino]oxolane-3-carboxylic acid
CID 66247505

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-chloro-4-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid (CID 82872449) is 4-[(3-chloro-4-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-chloro-4-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-chloro-4-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid is CCN(C(=O)c1ccc(F)c(Cl)c1)C1COCC1C(=O)O.
What is the InChIKey of 4-[(3-chloro-4-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid?
The InChIKey is RAAWWFLQOJULIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO4/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-chloro-4-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid?
4-[(3-chloro-4-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid has a molecular weight of 315.73 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 82872449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).