1-[3-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenoxy]pyrrolidin-1-yl]-3-methylbutan-1-one

C24H34N2O3 — CID 58032837

IUPAC1-[3-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenoxy]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(Oc2ccc(C(=O)N3CC4CCC(CC4)C3)cc2)C1
InChIInChI=1S/C24H34N2O3/c1-17(2)13-23(27)25-12-11-22(16-25)29-21-9-7-20(8-10-21)24(28)26-14-18-3-4-19(15-26)6-5-18/h7-10,17-19,22H,3-6,11-16H2,1-2H3
InChIKeyCTYMUKKHGAOBIP-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.97
Rot. Bonds5

About 1-[3-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenoxy]pyrrolidin-1-yl]-3-methylbutan-1-one

1-[3-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenoxy]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 58032837) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[3-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenoxy]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenoxy]pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID58032837
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name1-[3-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenoxy]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(Oc2ccc(C(=O)N3CC4CCC(CC4)C3)cc2)C1
InChIInChI=1S/C24H34N2O3/c1-17(2)13-23(27)25-12-11-22(16-25)29-21-9-7-20(8-10-21)24(28)26-14-18-3-4-19(15-26)6-5-18/h7-10,17-19,22H,3-6,11-16H2,1-2H3
InChIKeyCTYMUKKHGAOBIP-UHFFFAOYSA-N
XLogP3.97
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenoxy]pyrrolidin-1-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

3-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenoxy]-N-propylpyrrolidine-1-carboxamide
CID 66630058
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one
CID 110396913
1-[3-[4-(2,3-dihydropyrrol-1-yl)phenoxy]piperidin-1-yl]-3-methylbutan-1-one
CID 141337074
3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one
CID 53150067
3-azabicyclo[3.2.2]nonan-3-yl-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]methanone
CID 124560162
[4-(4-methoxyphenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396821
(1-hydroxypyridin-1-ium-4-yl)-[(3R)-3-(4-methoxyphenoxy)pyrrolidin-1-yl]methanone
CID 58357528
3-methyl-1-[4-[[4-(morpholine-4-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one
CID 53150429
3-methyl-1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806888
2-methoxy-1-[4-[4-[(3R)-3-propoxypiperidine-1-carbonyl]phenoxy]piperidin-1-yl]ethanone
CID 42306322
(4-tert-butylphenyl)-[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methanone
CID 124568876
(3R)-3-[4-[3-(4-benzoylpiperazin-1-yl)azetidine-1-carbonyl]phenoxy]pyrrolidine-1-carboxylic acid
CID 71231946

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenoxy]pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenoxy]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 58032837) is 1-[3-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenoxy]pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenoxy]pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenoxy]pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(Oc2ccc(C(=O)N3CC4CCC(CC4)C3)cc2)C1.
What is the InChIKey of 1-[3-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenoxy]pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is CTYMUKKHGAOBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-17(2)13-23(27)25-12-11-22(16-25)29-21-9-7-20(8-10-21)24(28)26-14-18-3-4-19(15-26)6-5-18/h7-10,17-19,22H,3-6,11-16H2,1-2H3.
What are the key properties of 1-[3-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenoxy]pyrrolidin-1-yl]-3-methylbutan-1-one?
1-[3-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenoxy]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 398.55 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenoxy]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 58032837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).