ethyl 4-[5-[(4-fluorophenyl)methylcarbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate

C24H24FN3O5 — CID 5308622

IUPACethyl 4-[5-[(4-fluorophenyl)methylcarbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)NCc4ccc(F)cc4)cc3C2=O)CC1
InChIInChI=1S/C24H24FN3O5/c1-2-33-24(32)27-11-9-18(10-12-27)28-22(30)19-8-5-16(13-20(19)23(28)31)21(29)26-14-15-3-6-17(25)7-4-15/h3-8,13,18H,2,9-12,14H2,1H3,(H,26,29)
InChIKeyZOIFKQYIMXRTOO-UHFFFAOYSA-N
MW453.47 g/mol
LogP2.97
Rot. Bonds5

About ethyl 4-[5-[(4-fluorophenyl)methylcarbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate

ethyl 4-[5-[(4-fluorophenyl)methylcarbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate (PubChem CID 5308622) has the molecular formula C24H24FN3O5 and a molecular weight of 453.47 g/mol. Its IUPAC name is ethyl 4-[5-[(4-fluorophenyl)methylcarbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[(4-fluorophenyl)methylcarbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
PubChem CID5308622
Molecular FormulaC24H24FN3O5
Molecular Weight453.47 g/mol
Exact Mass453.17
IUPAC Nameethyl 4-[5-[(4-fluorophenyl)methylcarbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)NCc4ccc(F)cc4)cc3C2=O)CC1
InChIInChI=1S/C24H24FN3O5/c1-2-33-24(32)27-11-9-18(10-12-27)28-22(30)19-8-5-16(13-20(19)23(28)31)21(29)26-14-15-3-6-17(25)7-4-15/h3-8,13,18H,2,9-12,14H2,1H3,(H,26,29)
InChIKeyZOIFKQYIMXRTOO-UHFFFAOYSA-N
XLogP2.97
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(4-fluorophenyl)methylcarbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[(4-fluorophenyl)methylcarbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate (CID 5308622) is ethyl 4-[5-[(4-fluorophenyl)methylcarbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[(4-fluorophenyl)methylcarbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[(4-fluorophenyl)methylcarbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)NCc4ccc(F)cc4)cc3C2=O)CC1.
What is the InChIKey of ethyl 4-[5-[(4-fluorophenyl)methylcarbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is ZOIFKQYIMXRTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O5/c1-2-33-24(32)27-11-9-18(10-12-27)28-22(30)19-8-5-16(13-20(19)23(28)31)21(29)26-14-15-3-6-17(25)7-4-15/h3-8,13,18H,2,9-12,14H2,1H3,(H,26,29).
What are the key properties of ethyl 4-[5-[(4-fluorophenyl)methylcarbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
ethyl 4-[5-[(4-fluorophenyl)methylcarbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate has a molecular weight of 453.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(4-fluorophenyl)methylcarbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 5308622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).