tert-butyl 2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate

C22H29FN2O5 — CID 156505841

IUPACtert-butyl 2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCN(c2ccc(C3CCC(=O)NC3=O)cc2F)CC1
InChIInChI=1S/C22H29FN2O5/c1-21(2,3)30-19(27)13-22(29)8-10-25(11-9-22)17-6-4-14(12-16(17)23)15-5-7-18(26)24-20(15)28/h4,6,12,15,29H,5,7-11,13H2,1-3H3,(H,24,26,28)
InChIKeyZGUFQMRWMFJFJT-UHFFFAOYSA-N
MW420.48 g/mol
LogP2.41
Rot. Bonds4

About tert-butyl 2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate

tert-butyl 2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate (PubChem CID 156505841) has the molecular formula C22H29FN2O5 and a molecular weight of 420.48 g/mol. Its IUPAC name is tert-butyl 2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
PubChem CID156505841
Molecular FormulaC22H29FN2O5
Molecular Weight420.48 g/mol
Exact Mass420.21
IUPAC Nametert-butyl 2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCN(c2ccc(C3CCC(=O)NC3=O)cc2F)CC1
InChIInChI=1S/C22H29FN2O5/c1-21(2,3)30-19(27)13-22(29)8-10-25(11-9-22)17-6-4-14(12-16(17)23)15-5-7-18(26)24-20(15)28/h4,6,12,15,29H,5,7-11,13H2,1-3H3,(H,24,26,28)
InChIKeyZGUFQMRWMFJFJT-UHFFFAOYSA-N
XLogP2.41
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate (CID 156505841) is tert-butyl 2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate is CC(C)(C)OC(=O)CC1(O)CCN(c2ccc(C3CCC(=O)NC3=O)cc2F)CC1.
What is the InChIKey of tert-butyl 2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate?
The InChIKey is ZGUFQMRWMFJFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O5/c1-21(2,3)30-19(27)13-22(29)8-10-25(11-9-22)17-6-4-14(12-16(17)23)15-5-7-18(26)24-20(15)28/h4,6,12,15,29H,5,7-11,13H2,1-3H3,(H,24,26,28).
What are the key properties of tert-butyl 2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate?
tert-butyl 2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate has a molecular weight of 420.48 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate is sourced from PubChem (CID 156505841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).