(2-oxo-2-piperidin-1-ylethyl) 4-amino-2,5-difluorobenzoate

C14H16F2N2O3 — CID 104700413

IUPAC(2-oxo-2-piperidin-1-ylethyl) 4-amino-2,5-difluorobenzoate
SMILESNc1cc(F)c(C(=O)OCC(=O)N2CCCCC2)cc1F
InChIInChI=1S/C14H16F2N2O3/c15-10-7-12(17)11(16)6-9(10)14(20)21-8-13(19)18-4-2-1-3-5-18/h6-7H,1-5,8,17H2
InChIKeyFPVVHVCRKOKWER-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.72
Rot. Bonds3

About (2-oxo-2-piperidin-1-ylethyl) 4-amino-2,5-difluorobenzoate

(2-oxo-2-piperidin-1-ylethyl) 4-amino-2,5-difluorobenzoate (PubChem CID 104700413) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) 4-amino-2,5-difluorobenzoate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) 4-amino-2,5-difluorobenzoate
PubChem CID104700413
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) 4-amino-2,5-difluorobenzoate
SMILESNc1cc(F)c(C(=O)OCC(=O)N2CCCCC2)cc1F
InChIInChI=1S/C14H16F2N2O3/c15-10-7-12(17)11(16)6-9(10)14(20)21-8-13(19)18-4-2-1-3-5-18/h6-7H,1-5,8,17H2
InChIKeyFPVVHVCRKOKWER-UHFFFAOYSA-N
XLogP1.72
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.72
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

[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8563381
[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 23791825
[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18202293
(2-oxo-2-piperidin-1-ylethyl) 2,4-dihydroxybenzoate
CID 2537018
[2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 4828916
(2-oxo-2-pyrrolidin-1-ylethyl) 4-fluorobenzoate
CID 2371316
(2-oxo-2-piperidin-1-ylethyl) 3-amino-4,5-dichlorobenzoate
CID 61322937
(2-oxo-2-piperidin-1-ylethyl) 4-amino-3-chlorobenzoate
CID 78997712
[2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2432654
(2-oxo-2-pyrrolidin-1-ylethyl) 4-amino-5-chloro-2-methoxybenzoate
CID 2371999
6-hydroxyhexyl 4-amino-2,5-difluorobenzoate
CID 107706260
[2-(azepan-1-yl)-2-oxoethyl] 3-aminothiophene-2-carboxylate
CID 61315453

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 4-amino-2,5-difluorobenzoate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 4-amino-2,5-difluorobenzoate (CID 104700413) is (2-oxo-2-piperidin-1-ylethyl) 4-amino-2,5-difluorobenzoate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) 4-amino-2,5-difluorobenzoate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) 4-amino-2,5-difluorobenzoate is Nc1cc(F)c(C(=O)OCC(=O)N2CCCCC2)cc1F.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) 4-amino-2,5-difluorobenzoate?
The InChIKey is FPVVHVCRKOKWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c15-10-7-12(17)11(16)6-9(10)14(20)21-8-13(19)18-4-2-1-3-5-18/h6-7H,1-5,8,17H2.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) 4-amino-2,5-difluorobenzoate?
(2-oxo-2-piperidin-1-ylethyl) 4-amino-2,5-difluorobenzoate has a molecular weight of 298.29 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) 4-amino-2,5-difluorobenzoate is sourced from PubChem (CID 104700413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).