[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate

C21H23FN2O3 — CID 7782049

IUPAC[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccccc1F)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H23FN2O3/c1-15(27-21(26)18-7-3-4-8-19(18)22)20(25)23-16-9-11-17(12-10-16)24-13-5-2-6-14-24/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyVMTJOQYRQAILOR-HNNXBMFYSA-N
MW370.42 g/mol
LogP4.00
Rot. Bonds5

About [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate

[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate (PubChem CID 7782049) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate
PubChem CID7782049
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccccc1F)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H23FN2O3/c1-15(27-21(26)18-7-3-4-8-19(18)22)20(25)23-16-9-11-17(12-10-16)24-13-5-2-6-14-24/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyVMTJOQYRQAILOR-HNNXBMFYSA-N
XLogP4.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate
CID 7781765
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxybenzoate
CID 8606888
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508676
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602848
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate
CID 8612340
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949863
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 55318916
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-methylfuran-3-carboxylate
CID 8968505
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508540
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 24686549
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 8860962
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-fluorobenzoate
CID 7864203

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate?
The IUPAC name of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate (CID 7782049) is [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate is C[C@H](OC(=O)c1ccccc1F)C(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate?
The InChIKey is VMTJOQYRQAILOR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-15(27-21(26)18-7-3-4-8-19(18)22)20(25)23-16-9-11-17(12-10-16)24-13-5-2-6-14-24/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,23,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate?
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate has a molecular weight of 370.42 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate is sourced from PubChem (CID 7782049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).