[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate

C21H23FN2O3 — CID 8612340

IUPAC[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate
SMILESC[C@H](OC(=O)c1cccc(F)c1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H23FN2O3/c1-15(27-21(26)16-6-5-7-17(22)14-16)20(25)23-18-8-10-19(11-9-18)24-12-3-2-4-13-24/h5-11,14-15H,2-4,12-13H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyXJCMKCJWXYWCKR-HNNXBMFYSA-N
MW370.42 g/mol
LogP4.00
Rot. Bonds5

About [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate

[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate (PubChem CID 8612340) 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] 3-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate
PubChem CID8612340
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate
SMILESC[C@H](OC(=O)c1cccc(F)c1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H23FN2O3/c1-15(27-21(26)16-6-5-7-17(22)14-16)20(25)23-18-8-10-19(11-9-18)24-12-3-2-4-13-24/h5-11,14-15H,2-4,12-13H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyXJCMKCJWXYWCKR-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

[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949863
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate
CID 7781765
[(2R)-1-anilino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523840
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate
CID 7782049
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3,5-dimethoxybenzoate
CID 8528312
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7378633
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523892
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7376547
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7149793
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3-fluorobenzoate
CID 9198592
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7483604
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-methyl-3-nitrobenzoate
CID 7990377

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate?
The IUPAC name of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate (CID 8612340) is [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate is C[C@H](OC(=O)c1cccc(F)c1)C(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate?
The InChIKey is XJCMKCJWXYWCKR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-15(27-21(26)16-6-5-7-17(22)14-16)20(25)23-18-8-10-19(11-9-18)24-12-3-2-4-13-24/h5-11,14-15H,2-4,12-13H2,1H3,(H,23,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate?
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-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] 3-fluorobenzoate is sourced from PubChem (CID 8612340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).