oxolan-3-ylmethyl 5-amino-2,4-difluorobenzoate

C12H13F2NO3 — CID 61316191

IUPACoxolan-3-ylmethyl 5-amino-2,4-difluorobenzoate
SMILESNc1cc(C(=O)OCC2CCOC2)c(F)cc1F
InChIInChI=1S/C12H13F2NO3/c13-9-4-10(14)11(15)3-8(9)12(16)18-6-7-1-2-17-5-7/h3-4,7H,1-2,5-6,15H2
InChIKeyWKZFHFYODGWJMO-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.74
Rot. Bonds3

About oxolan-3-ylmethyl 5-amino-2,4-difluorobenzoate

oxolan-3-ylmethyl 5-amino-2,4-difluorobenzoate (PubChem CID 61316191) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is oxolan-3-ylmethyl 5-amino-2,4-difluorobenzoate.

Molecular Properties

Compound Nameoxolan-3-ylmethyl 5-amino-2,4-difluorobenzoate
PubChem CID61316191
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Nameoxolan-3-ylmethyl 5-amino-2,4-difluorobenzoate
SMILESNc1cc(C(=O)OCC2CCOC2)c(F)cc1F
InChIInChI=1S/C12H13F2NO3/c13-9-4-10(14)11(15)3-8(9)12(16)18-6-7-1-2-17-5-7/h3-4,7H,1-2,5-6,15H2
InChIKeyWKZFHFYODGWJMO-UHFFFAOYSA-N
XLogP1.74
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oxolan-3-ylmethyl 2,5-difluoro-4-nitrobenzoate
CID 104700556
oxolan-2-ylmethyl 5-amino-2,4-difluorobenzoate
CID 61279294
oxolan-3-ylmethyl 2,3-difluorobenzoate
CID 62865708
oxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate
CID 103543566
oxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
CID 65373752
oxolan-3-ylmethyl 4-amino-5-chloro-2-methoxybenzoate
CID 61238863
oxolan-3-ylmethyl 2,5-difluoro-3-nitrobenzoate
CID 107123614
oxolan-3-ylmethyl 3-amino-4-hydroxybenzoate
CID 107265591
5-amino-2,4-difluoro-N-methyl-N-(oxan-4-ylmethyl)benzamide
CID 63726220
oxolan-3-ylmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 65375489
oxolan-3-ylmethyl 3-amino-1H-pyrazole-5-carboxylate
CID 64526057
oxolan-3-ylmethyl 2-chloroquinoline-4-carboxylate
CID 61237122

Frequently Asked Questions

What is the IUPAC name of oxolan-3-ylmethyl 5-amino-2,4-difluorobenzoate?
The IUPAC name of oxolan-3-ylmethyl 5-amino-2,4-difluorobenzoate (CID 61316191) is oxolan-3-ylmethyl 5-amino-2,4-difluorobenzoate.
What is the SMILES notation for oxolan-3-ylmethyl 5-amino-2,4-difluorobenzoate?
The canonical SMILES for oxolan-3-ylmethyl 5-amino-2,4-difluorobenzoate is Nc1cc(C(=O)OCC2CCOC2)c(F)cc1F.
What is the InChIKey of oxolan-3-ylmethyl 5-amino-2,4-difluorobenzoate?
The InChIKey is WKZFHFYODGWJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c13-9-4-10(14)11(15)3-8(9)12(16)18-6-7-1-2-17-5-7/h3-4,7H,1-2,5-6,15H2.
What are the key properties of oxolan-3-ylmethyl 5-amino-2,4-difluorobenzoate?
oxolan-3-ylmethyl 5-amino-2,4-difluorobenzoate has a molecular weight of 257.24 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-ylmethyl 5-amino-2,4-difluorobenzoate is sourced from PubChem (CID 61316191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).