4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid

C13H13ClFNO4 — CID 115291662

IUPAC4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)c1cc(Cl)ccc1F
InChIInChI=1S/C13H13ClFNO4/c14-8-1-2-10(15)9(7-8)11(17)16-13(12(18)19)3-5-20-6-4-13/h1-2,7H,3-6H2,(H,16,17)(H,18,19)
InChIKeyAAHUUXWKDZSHER-UHFFFAOYSA-N
MW301.70 g/mol
LogP1.84
Rot. Bonds3

About 4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid

4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid (PubChem CID 115291662) has the molecular formula C13H13ClFNO4 and a molecular weight of 301.70 g/mol. Its IUPAC name is 4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid
PubChem CID115291662
Molecular FormulaC13H13ClFNO4
Molecular Weight301.70 g/mol
Exact Mass301.05
IUPAC Name4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)c1cc(Cl)ccc1F
InChIInChI=1S/C13H13ClFNO4/c14-8-1-2-10(15)9(7-8)11(17)16-13(12(18)19)3-5-20-6-4-13/h1-2,7H,3-6H2,(H,16,17)(H,18,19)
InChIKeyAAHUUXWKDZSHER-UHFFFAOYSA-N
XLogP1.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-chloro-4,5-difluorobenzoyl)amino]oxane-4-carboxylic acid
CID 115291756
3-[(5-chloro-2-iodobenzoyl)amino]oxolane-3-carboxylic acid
CID 103925892
3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 82783105
5-chloro-2-fluoro-N-(3-methyloxolan-3-yl)benzamide
CID 115769264
1-[(5-chloro-2-iodobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 103925830
3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid
CID 64889965
1-[(5-chloro-2-fluorobenzoyl)amino]-3-methoxycyclobutane-1-carboxylic acid
CID 146142387
1-[(2,4-dichlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43329570
N-(1-carbamothioylcyclopentyl)-5-chloro-2-fluorobenzamide
CID 61119919
5-chloro-2-fluoro-N-(3-methyloxan-3-yl)benzamide
CID 113347966
4-[(3-fluoro-4-methoxybenzoyl)amino]oxane-4-carboxylic acid
CID 115291543
4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid
CID 113280132

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid (CID 115291662) is 4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid is O=C(NC1(C(=O)O)CCOCC1)c1cc(Cl)ccc1F.
What is the InChIKey of 4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid?
The InChIKey is AAHUUXWKDZSHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO4/c14-8-1-2-10(15)9(7-8)11(17)16-13(12(18)19)3-5-20-6-4-13/h1-2,7H,3-6H2,(H,16,17)(H,18,19).
What are the key properties of 4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid?
4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid has a molecular weight of 301.70 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115291662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).