oxetan-3-yl 3-amino-4-fluorobenzoate

C10H10FNO3 — CID 115669798

IUPACoxetan-3-yl 3-amino-4-fluorobenzoate
SMILESNc1cc(C(=O)OC2COC2)ccc1F
InChIInChI=1S/C10H10FNO3/c11-8-2-1-6(3-9(8)12)10(13)15-7-4-14-5-7/h1-3,7H,4-5,12H2
InChIKeyNXALSNCWJPJKKZ-UHFFFAOYSA-N
MW211.19 g/mol
LogP0.96
Rot. Bonds2

About oxetan-3-yl 3-amino-4-fluorobenzoate

oxetan-3-yl 3-amino-4-fluorobenzoate (PubChem CID 115669798) has the molecular formula C10H10FNO3 and a molecular weight of 211.19 g/mol. Its IUPAC name is oxetan-3-yl 3-amino-4-fluorobenzoate.

Molecular Properties

Compound Nameoxetan-3-yl 3-amino-4-fluorobenzoate
PubChem CID115669798
Molecular FormulaC10H10FNO3
Molecular Weight211.19 g/mol
Exact Mass211.06
IUPAC Nameoxetan-3-yl 3-amino-4-fluorobenzoate
SMILESNc1cc(C(=O)OC2COC2)ccc1F
InChIInChI=1S/C10H10FNO3/c11-8-2-1-6(3-9(8)12)10(13)15-7-4-14-5-7/h1-3,7H,4-5,12H2
InChIKeyNXALSNCWJPJKKZ-UHFFFAOYSA-N
XLogP0.96
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 3-amino-4-fluorobenzoate?
The IUPAC name of oxetan-3-yl 3-amino-4-fluorobenzoate (CID 115669798) is oxetan-3-yl 3-amino-4-fluorobenzoate.
What is the SMILES notation for oxetan-3-yl 3-amino-4-fluorobenzoate?
The canonical SMILES for oxetan-3-yl 3-amino-4-fluorobenzoate is Nc1cc(C(=O)OC2COC2)ccc1F.
What is the InChIKey of oxetan-3-yl 3-amino-4-fluorobenzoate?
The InChIKey is NXALSNCWJPJKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO3/c11-8-2-1-6(3-9(8)12)10(13)15-7-4-14-5-7/h1-3,7H,4-5,12H2.
What are the key properties of oxetan-3-yl 3-amino-4-fluorobenzoate?
oxetan-3-yl 3-amino-4-fluorobenzoate has a molecular weight of 211.19 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 3-amino-4-fluorobenzoate is sourced from PubChem (CID 115669798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).