oxan-2-ylmethyl 3-amino-4-fluorobenzoate

C13H16FNO3 — CID 61279862

IUPACoxan-2-ylmethyl 3-amino-4-fluorobenzoate
SMILESNc1cc(C(=O)OCC2CCCCO2)ccc1F
InChIInChI=1S/C13H16FNO3/c14-11-5-4-9(7-12(11)15)13(16)18-8-10-3-1-2-6-17-10/h4-5,7,10H,1-3,6,8,15H2
InChIKeyZHBCTEUGDIZXBQ-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.13
Rot. Bonds3

About oxan-2-ylmethyl 3-amino-4-fluorobenzoate

oxan-2-ylmethyl 3-amino-4-fluorobenzoate (PubChem CID 61279862) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is oxan-2-ylmethyl 3-amino-4-fluorobenzoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 3-amino-4-fluorobenzoate
PubChem CID61279862
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Nameoxan-2-ylmethyl 3-amino-4-fluorobenzoate
SMILESNc1cc(C(=O)OCC2CCCCO2)ccc1F
InChIInChI=1S/C13H16FNO3/c14-11-5-4-9(7-12(11)15)13(16)18-8-10-3-1-2-6-17-10/h4-5,7,10H,1-3,6,8,15H2
InChIKeyZHBCTEUGDIZXBQ-UHFFFAOYSA-N
XLogP2.13
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.13
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

oxan-2-ylmethyl 3-amino-4-methylbenzoate
CID 60730857
cyclohexylmethyl 3-amino-4-fluorobenzoate
CID 61322434
oxan-2-ylmethyl 4-amino-3-methoxybenzoate
CID 104783910
cyclopropylmethyl 3-amino-4-fluorobenzoate
CID 61150324
oxolan-2-ylmethyl 3-acetamido-4-fluorobenzoate
CID 60568461
oxolan-2-ylmethyl 5-amino-2,4-difluorobenzoate
CID 61279294
oxolan-2-ylmethyl 4-aminobenzoate
CID 21240891
ethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate
CID 61307033
oxan-2-ylmethyl 3-phenylbenzoate
CID 23625075
oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate
CID 60730484
oxolan-2-ylmethyl 4-amino-3-nitrobenzoate
CID 42915193
cyclopentyl 3-amino-4-fluorobenzoate
CID 61279217

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 3-amino-4-fluorobenzoate?
The IUPAC name of oxan-2-ylmethyl 3-amino-4-fluorobenzoate (CID 61279862) is oxan-2-ylmethyl 3-amino-4-fluorobenzoate.
What is the SMILES notation for oxan-2-ylmethyl 3-amino-4-fluorobenzoate?
The canonical SMILES for oxan-2-ylmethyl 3-amino-4-fluorobenzoate is Nc1cc(C(=O)OCC2CCCCO2)ccc1F.
What is the InChIKey of oxan-2-ylmethyl 3-amino-4-fluorobenzoate?
The InChIKey is ZHBCTEUGDIZXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c14-11-5-4-9(7-12(11)15)13(16)18-8-10-3-1-2-6-17-10/h4-5,7,10H,1-3,6,8,15H2.
What are the key properties of oxan-2-ylmethyl 3-amino-4-fluorobenzoate?
oxan-2-ylmethyl 3-amino-4-fluorobenzoate has a molecular weight of 253.27 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 3-amino-4-fluorobenzoate is sourced from PubChem (CID 61279862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).