3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid

C12H10ClF2NO4 — CID 82783105

IUPAC3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOC1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C12H10ClF2NO4/c13-7-4-8(14)6(3-9(7)15)10(17)16-12(11(18)19)1-2-20-5-12/h3-4H,1-2,5H2,(H,16,17)(H,18,19)
InChIKeyBPUUSTCZBWMQLY-UHFFFAOYSA-N
MW305.66 g/mol
LogP1.59
Rot. Bonds3

About 3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid

3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid (PubChem CID 82783105) has the molecular formula C12H10ClF2NO4 and a molecular weight of 305.66 g/mol. Its IUPAC name is 3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid
PubChem CID82783105
Molecular FormulaC12H10ClF2NO4
Molecular Weight305.66 g/mol
Exact Mass305.03
IUPAC Name3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOC1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C12H10ClF2NO4/c13-7-4-8(14)6(3-9(7)15)10(17)16-12(11(18)19)1-2-20-5-12/h3-4H,1-2,5H2,(H,16,17)(H,18,19)
InChIKeyBPUUSTCZBWMQLY-UHFFFAOYSA-N
XLogP1.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.66
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chloro-4,5-difluorobenzoyl)amino]oxane-4-carboxylic acid
CID 115291756
4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid
CID 115291662
3-[(3,4,5-trifluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 64890377
3-[(5-chloro-2-iodobenzoyl)amino]oxolane-3-carboxylic acid
CID 103925892
3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid
CID 64889965
3-[(4-fluoro-2-iodobenzoyl)amino]oxolane-3-carboxylic acid
CID 113352905
3-[(4-bromo-3-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 64889400
3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 103925896
3-[(4-fluoro-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 64890379
(3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid
CID 141279182
N-(1-carbamothioylcyclohexyl)-4-chloro-2,5-difluorobenzamide
CID 82772161
3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid
CID 107971497

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid (CID 82783105) is 3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid is O=C(NC1(C(=O)O)CCOC1)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is BPUUSTCZBWMQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF2NO4/c13-7-4-8(14)6(3-9(7)15)10(17)16-12(11(18)19)1-2-20-5-12/h3-4H,1-2,5H2,(H,16,17)(H,18,19).
What are the key properties of 3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid?
3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid has a molecular weight of 305.66 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 82783105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).