(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

C23H29FN2O4 — CID 51592631

IUPAC(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
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)N(CC(=O)N1CCC(Oc3ccc(F)cc3)CC1)C2=O
InChIInChI=1S/C23H29FN2O4/c1-22(2)18-8-11-23(22,3)21(29)26(20(18)28)14-19(27)25-12-9-17(10-13-25)30-16-6-4-15(24)5-7-16/h4-7,17-18H,8-14H2,1-3H3/t18-,23+/m0/s1
InChIKeyWQDUHFPSXQEOIQ-FDDCHVKYSA-N
MW416.49 g/mol
LogP3.01
Rot. Bonds4

About (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

(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 (PubChem CID 51592631) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51592631
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name(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
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)N(CC(=O)N1CCC(Oc3ccc(F)cc3)CC1)C2=O
InChIInChI=1S/C23H29FN2O4/c1-22(2)18-8-11-23(22,3)21(29)26(20(18)28)14-19(27)25-12-9-17(10-13-25)30-16-6-4-15(24)5-7-16/h4-7,17-18H,8-14H2,1-3H3/t18-,23+/m0/s1
InChIKeyWQDUHFPSXQEOIQ-FDDCHVKYSA-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'}

Analyze (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 with MolForge

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Related Compounds

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
N-(4-fluorophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19241339
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one
CID 110396913
1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-phenylethanone
CID 110396939
2-(2,3-dihydro-1H-inden-2-yl)-1-[4-(4-fluorophenoxy)piperidin-1-yl]ethanone
CID 134230783
(1-aminocyclohexyl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119308982
cis-(1R,3S)-3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065602
2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone
CID 166407433
1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110396938
[4-(aminomethyl)oxan-4-yl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
CID 120928895
[4-(4-fluorophenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396932
3-amino-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenylpropan-1-one
CID 119950821

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@H]2CC[C@]1(C)C(=O)N(CC(=O)N1CCC(Oc3ccc(F)cc3)CC1)C2=O.
What is the InChIKey of (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?
The InChIKey is WQDUHFPSXQEOIQ-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-22(2)18-8-11-23(22,3)21(29)26(20(18)28)14-19(27)25-12-9-17(10-13-25)30-16-6-4-15(24)5-7-16/h4-7,17-18H,8-14H2,1-3H3/t18-,23+/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 51592631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).