4-[(2,4-difluorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid

C13H13F2NO4 — CID 66249298

IUPAC4-[(2,4-difluorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H13F2NO4/c1-13(12(18)19)6-20-5-10(13)16-11(17)8-3-2-7(14)4-9(8)15/h2-4,10H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyHNNXSUYCJOCJSE-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.18
Rot. Bonds3

About 4-[(2,4-difluorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid

4-[(2,4-difluorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid (PubChem CID 66249298) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is 4-[(2,4-difluorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2,4-difluorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid
PubChem CID66249298
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name4-[(2,4-difluorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H13F2NO4/c1-13(12(18)19)6-20-5-10(13)16-11(17)8-3-2-7(14)4-9(8)15/h2-4,10H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyHNNXSUYCJOCJSE-UHFFFAOYSA-N
XLogP1.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[(2,4-difluorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid (CID 66249298) is 4-[(2,4-difluorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2,4-difluorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2,4-difluorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid is CC1(C(=O)O)COCC1NC(=O)c1ccc(F)cc1F.
What is the InChIKey of 4-[(2,4-difluorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is HNNXSUYCJOCJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO4/c1-13(12(18)19)6-20-5-10(13)16-11(17)8-3-2-7(14)4-9(8)15/h2-4,10H,5-6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(2,4-difluorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid?
4-[(2,4-difluorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 285.25 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 66249298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).