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

C12H13F2NO3 — CID 61279294

IUPACoxolan-2-ylmethyl 5-amino-2,4-difluorobenzoate
SMILESNc1cc(C(=O)OCC2CCCO2)c(F)cc1F
InChIInChI=1S/C12H13F2NO3/c13-9-5-10(14)11(15)4-8(9)12(16)18-6-7-2-1-3-17-7/h4-5,7H,1-3,6,15H2
InChIKeyLUYXAUWTDSCFCZ-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.88
Rot. Bonds3

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

oxolan-2-ylmethyl 5-amino-2,4-difluorobenzoate (PubChem CID 61279294) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is oxolan-2-ylmethyl 5-amino-2,4-difluorobenzoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 5-amino-2,4-difluorobenzoate
PubChem CID61279294
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Nameoxolan-2-ylmethyl 5-amino-2,4-difluorobenzoate
SMILESNc1cc(C(=O)OCC2CCCO2)c(F)cc1F
InChIInChI=1S/C12H13F2NO3/c13-9-5-10(14)11(15)4-8(9)12(16)18-6-7-2-1-3-17-7/h4-5,7H,1-3,6,15H2
InChIKeyLUYXAUWTDSCFCZ-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
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-2-ylmethyl 2-fluoro-5-sulfanylbenzoate
CID 107018460
oxan-2-ylmethyl 3-amino-4-fluorobenzoate
CID 61279862
oxolan-3-ylmethyl 5-amino-2,4-difluorobenzoate
CID 61316191
5-amino-2,4-difluoro-N-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 61430371
oxolan-2-ylmethyl 5-acetamido-2-fluorobenzoate
CID 60568275
oxan-2-ylmethyl 2,4-difluoro-5-(2-methylpropanoylamino)benzoate
CID 102558220
oxolan-2-ylmethyl 4-aminobenzoate
CID 21240891
oxolan-2-ylmethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65375844
oxolan-2-ylmethyl 5-amino-2-methylpyridine-3-carboxylate
CID 61310245
oxan-2-ylmethyl 3-fluoropyridine-4-carboxylate
CID 115645384
oxolan-2-ylmethyl 2-ethoxy-3-fluorobenzoate
CID 71988295
[(2R)-oxolan-2-yl]methyl 2-bromobenzoate
CID 2375210

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 5-amino-2,4-difluorobenzoate?
The IUPAC name of oxolan-2-ylmethyl 5-amino-2,4-difluorobenzoate (CID 61279294) is oxolan-2-ylmethyl 5-amino-2,4-difluorobenzoate.
What is the SMILES notation for oxolan-2-ylmethyl 5-amino-2,4-difluorobenzoate?
The canonical SMILES for oxolan-2-ylmethyl 5-amino-2,4-difluorobenzoate is Nc1cc(C(=O)OCC2CCCO2)c(F)cc1F.
What is the InChIKey of oxolan-2-ylmethyl 5-amino-2,4-difluorobenzoate?
The InChIKey is LUYXAUWTDSCFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c13-9-5-10(14)11(15)4-8(9)12(16)18-6-7-2-1-3-17-7/h4-5,7H,1-3,6,15H2.
What are the key properties of oxolan-2-ylmethyl 5-amino-2,4-difluorobenzoate?
oxolan-2-ylmethyl 5-amino-2,4-difluorobenzoate has a molecular weight of 257.24 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 5-amino-2,4-difluorobenzoate is sourced from PubChem (CID 61279294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).