ethyl 4-[(3S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

C24H26FN3O4 — CID 27914302

IUPACethyl 4-[(3S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(Nc4ccc(F)cc4)CC3)C2=O)cc1
InChIInChI=1S/C24H26FN3O4/c1-2-32-24(31)16-3-9-20(10-4-16)28-22(29)15-21(23(28)30)27-13-11-19(12-14-27)26-18-7-5-17(25)6-8-18/h3-10,19,21,26H,2,11-15H2,1H3/t21-/m0/s1
InChIKeyHWAYWXRSVANSSV-NRFANRHFSA-N
MW439.49 g/mol
LogP3.21
Rot. Bonds6

About ethyl 4-[(3S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[(3S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 27914302) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID27914302
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Nameethyl 4-[(3S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(Nc4ccc(F)cc4)CC3)C2=O)cc1
InChIInChI=1S/C24H26FN3O4/c1-2-32-24(31)16-3-9-20(10-4-16)28-22(29)15-21(23(28)30)27-13-11-19(12-14-27)26-18-7-5-17(25)6-8-18/h3-10,19,21,26H,2,11-15H2,1H3/t21-/m0/s1
InChIKeyHWAYWXRSVANSSV-NRFANRHFSA-N
XLogP3.21
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[(3S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(3R)-3-[4-(4-ethoxyanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 27890675
(3R)-3-[4-(4-fluoroanilino)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1258456
ethyl 4-[(3S)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98054812
ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 2877522
ethyl 4-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2949949
ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate
CID 2877201
ethyl 4-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1388973
ethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 26413241
ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 17067496
ethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 41284746
ethyl 4-[(3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 41284744
ethyl 4-[(3S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1048448

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(3S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 27914302) is ethyl 4-[(3S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(3S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(Nc4ccc(F)cc4)CC3)C2=O)cc1.
What is the InChIKey of ethyl 4-[(3S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is HWAYWXRSVANSSV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-2-32-24(31)16-3-9-20(10-4-16)28-22(29)15-21(23(28)30)27-13-11-19(12-14-27)26-18-7-5-17(25)6-8-18/h3-10,19,21,26H,2,11-15H2,1H3/t21-/m0/s1.
What are the key properties of ethyl 4-[(3S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[(3S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 439.49 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 27914302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).