[2-(oxan-4-ylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate

C14H17FN2O4 — CID 63099389

IUPAC[2-(oxan-4-ylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate
SMILESNc1ccc(F)c(C(=O)OCC(=O)NC2CCOCC2)c1
InChIInChI=1S/C14H17FN2O4/c15-12-2-1-9(16)7-11(12)14(19)21-8-13(18)17-10-3-5-20-6-4-10/h1-2,7,10H,3-6,8,16H2,(H,17,18)
InChIKeyRQXGPEZNRKVLOF-UHFFFAOYSA-N
MW296.30 g/mol
LogP0.86
Rot. Bonds4

About [2-(oxan-4-ylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate

[2-(oxan-4-ylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate (PubChem CID 63099389) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is [2-(oxan-4-ylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(oxan-4-ylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate
PubChem CID63099389
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name[2-(oxan-4-ylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate
SMILESNc1ccc(F)c(C(=O)OCC(=O)NC2CCOCC2)c1
InChIInChI=1S/C14H17FN2O4/c15-12-2-1-9(16)7-11(12)14(19)21-8-13(18)17-10-3-5-20-6-4-10/h1-2,7,10H,3-6,8,16H2,(H,17,18)
InChIKeyRQXGPEZNRKVLOF-UHFFFAOYSA-N
XLogP0.86
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate
CID 60729893
[2-(cyclopropylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321191
[2-(oxan-4-ylamino)-2-oxoethyl] 2-amino-3-methylbenzoate
CID 63099058
[2-(cyclopropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate
CID 61236477
[2-(oxan-4-ylamino)-2-oxoethyl] 2-(4-aminophenyl)acetate
CID 63098891
[2-(cyclopentylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321950
2-(5-amino-2-fluorobenzoyl)oxyacetic acid
CID 61314863
[2-(oxan-4-ylamino)-2-oxoethyl] 3-amino-4-methylbenzoate
CID 63098369
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976303
(2-methoxy-2-oxoethyl) 5-amino-2-fluorobenzoate
CID 61317152
[2-(oxan-4-ylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate
CID 63099562
[2-(cyclopropylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570348

Frequently Asked Questions

What is the IUPAC name of [2-(oxan-4-ylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate?
The IUPAC name of [2-(oxan-4-ylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate (CID 63099389) is [2-(oxan-4-ylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate.
What is the SMILES notation for [2-(oxan-4-ylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate?
The canonical SMILES for [2-(oxan-4-ylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate is Nc1ccc(F)c(C(=O)OCC(=O)NC2CCOCC2)c1.
What is the InChIKey of [2-(oxan-4-ylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate?
The InChIKey is RQXGPEZNRKVLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c15-12-2-1-9(16)7-11(12)14(19)21-8-13(18)17-10-3-5-20-6-4-10/h1-2,7,10H,3-6,8,16H2,(H,17,18).
What are the key properties of [2-(oxan-4-ylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate?
[2-(oxan-4-ylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate has a molecular weight of 296.30 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxan-4-ylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate is sourced from PubChem (CID 63099389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).