3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

C23H29FN2O4 — CID 46972537

IUPAC3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC12CCC(C(=O)N(CC(=O)N3CCC(Oc4cccc(F)c4)CC3)C1=O)C2(C)C
InChIInChI=1S/C23H29FN2O4/c1-22(2)18-7-10-23(22,3)21(29)26(20(18)28)14-19(27)25-11-8-16(9-12-25)30-17-6-4-5-15(24)13-17/h4-6,13,16,18H,7-12,14H2,1-3H3
InChIKeyODMNXIBQVWOQBX-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.01
Rot. Bonds4

About 3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 46972537) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is 3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID46972537
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC12CCC(C(=O)N(CC(=O)N3CCC(Oc4cccc(F)c4)CC3)C1=O)C2(C)C
InChIInChI=1S/C23H29FN2O4/c1-22(2)18-7-10-23(22,3)21(29)26(20(18)28)14-19(27)25-11-8-16(9-12-25)30-17-6-4-5-15(24)13-17/h4-6,13,16,18H,7-12,14H2,1-3H3
InChIKeyODMNXIBQVWOQBX-UHFFFAOYSA-N
XLogP3.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-3-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
CID 51592631
2-(5-amino-3-methylpyrazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethanone
CID 91830744
(5S)-5-[3-[4-(3-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 51592543
methyl N-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]carbamate
CID 70728293
1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-[(3R)-oxan-3-yl]ethanone
CID 125165130
2-methylpropyl 4-(3-fluorophenoxy)piperidine-1-carboxylate
CID 68837389
(3S)-3-(2-chlorophenyl)-3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-1-methylpyrrolidine-2,5-dione
CID 125160353
(2S)-1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one
CID 95860958
2-[4-(3-fluorophenoxy)piperidin-1-yl]butanoic acid
CID 138037841
2-(3-fluorophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]ethanone
CID 50846863
3-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 100748397
(3R)-3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-4-[(3-fluorophenyl)methyl]piperazin-2-one
CID 42404182

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione (CID 46972537) is 3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione is CC12CCC(C(=O)N(CC(=O)N3CCC(Oc4cccc(F)c4)CC3)C1=O)C2(C)C.
What is the InChIKey of 3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is ODMNXIBQVWOQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-22(2)18-7-10-23(22,3)21(29)26(20(18)28)14-19(27)25-11-8-16(9-12-25)30-17-6-4-5-15(24)13-17/h4-6,13,16,18H,7-12,14H2,1-3H3.
What are the key properties of 3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 416.49 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 46972537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).