4-[(4-chloro-2-fluorobenzoyl)-methylamino]oxolane-3-carboxylic acid

C13H13ClFNO4 — CID 66237354

IUPAC4-[(4-chloro-2-fluorobenzoyl)-methylamino]oxolane-3-carboxylic acid
SMILESCN(C(=O)c1ccc(Cl)cc1F)C1COCC1C(=O)O
InChIInChI=1S/C13H13ClFNO4/c1-16(11-6-20-5-9(11)13(18)19)12(17)8-3-2-7(14)4-10(8)15/h2-4,9,11H,5-6H2,1H3,(H,18,19)
InChIKeyCYDBMVXLALYQEK-UHFFFAOYSA-N
MW301.70 g/mol
LogP1.65
Rot. Bonds3

About 4-[(4-chloro-2-fluorobenzoyl)-methylamino]oxolane-3-carboxylic acid

4-[(4-chloro-2-fluorobenzoyl)-methylamino]oxolane-3-carboxylic acid (PubChem CID 66237354) has the molecular formula C13H13ClFNO4 and a molecular weight of 301.70 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorobenzoyl)-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorobenzoyl)-methylamino]oxolane-3-carboxylic acid
PubChem CID66237354
Molecular FormulaC13H13ClFNO4
Molecular Weight301.70 g/mol
Exact Mass301.05
IUPAC Name4-[(4-chloro-2-fluorobenzoyl)-methylamino]oxolane-3-carboxylic acid
SMILESCN(C(=O)c1ccc(Cl)cc1F)C1COCC1C(=O)O
InChIInChI=1S/C13H13ClFNO4/c1-16(11-6-20-5-9(11)13(18)19)12(17)8-3-2-7(14)4-10(8)15/h2-4,9,11H,5-6H2,1H3,(H,18,19)
InChIKeyCYDBMVXLALYQEK-UHFFFAOYSA-N
XLogP1.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chloro-2-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66265530
4-[(2,5-dichlorothiophene-3-carbonyl)-methylamino]oxolane-3-carboxylic acid
CID 107959663
4-[(2,4-dichlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 66245241
4-[(2,5-dimethylfuran-3-carbonyl)-methylamino]oxolane-3-carboxylic acid
CID 66236338
4-[(2-iodobenzoyl)-methylamino]oxolane-3-carboxylic acid
CID 66235348
4-[(2-bromofuran-3-carbonyl)-methylamino]oxolane-3-carboxylic acid
CID 106851090
4-[(3-chlorophenyl)methylcarbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66266331
4-chloro-N-cycloheptyl-2-fluoro-N-methylbenzamide
CID 112805278
4-[methyl-(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
CID 66236756
4-[(2-hydroxy-3,5-diiodobenzoyl)-methylamino]oxolane-3-carboxylic acid
CID 66237753
4-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
CID 107529809
4-[(5-chloro-2-methylbenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 82872052

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorobenzoyl)-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(4-chloro-2-fluorobenzoyl)-methylamino]oxolane-3-carboxylic acid (CID 66237354) is 4-[(4-chloro-2-fluorobenzoyl)-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(4-chloro-2-fluorobenzoyl)-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(4-chloro-2-fluorobenzoyl)-methylamino]oxolane-3-carboxylic acid is CN(C(=O)c1ccc(Cl)cc1F)C1COCC1C(=O)O.
What is the InChIKey of 4-[(4-chloro-2-fluorobenzoyl)-methylamino]oxolane-3-carboxylic acid?
The InChIKey is CYDBMVXLALYQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO4/c1-16(11-6-20-5-9(11)13(18)19)12(17)8-3-2-7(14)4-10(8)15/h2-4,9,11H,5-6H2,1H3,(H,18,19).
What are the key properties of 4-[(4-chloro-2-fluorobenzoyl)-methylamino]oxolane-3-carboxylic acid?
4-[(4-chloro-2-fluorobenzoyl)-methylamino]oxolane-3-carboxylic acid has a molecular weight of 301.70 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorobenzoyl)-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66237354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).