(1R,3S,4S)-3-(4-methoxyphenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one

C19H25NO2 — CID 102419705

IUPAC(1R,3S,4S)-3-(4-methoxyphenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one
SMILESC=CCN1[C@H](c2ccc(OC)cc2)[C@@H]2CC(C)(C)[C@H]1CC2=O
InChIInChI=1S/C19H25NO2/c1-5-10-20-17-11-16(21)15(12-19(17,2)3)18(20)13-6-8-14(22-4)9-7-13/h5-9,15,17-18H,1,10-12H2,2-4H3/t15-,17-,18-/m1/s1
InChIKeyHZNMVSCYAVHZMT-KBAYOESNSA-N
MW299.41 g/mol
LogP3.61
Rot. Bonds4

About (1R,3S,4S)-3-(4-methoxyphenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one

(1R,3S,4S)-3-(4-methoxyphenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 102419705) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (1R,3S,4S)-3-(4-methoxyphenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name(1R,3S,4S)-3-(4-methoxyphenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one
PubChem CID102419705
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(1R,3S,4S)-3-(4-methoxyphenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one
SMILESC=CCN1[C@H](c2ccc(OC)cc2)[C@@H]2CC(C)(C)[C@H]1CC2=O
InChIInChI=1S/C19H25NO2/c1-5-10-20-17-11-16(21)15(12-19(17,2)3)18(20)13-6-8-14(22-4)9-7-13/h5-9,15,17-18H,1,10-12H2,2-4H3/t15-,17-,18-/m1/s1
InChIKeyHZNMVSCYAVHZMT-KBAYOESNSA-N
XLogP3.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,4S)-3-(4-isocyanophenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one
CID 102419706
2-ethyl-3-(4-methoxyphenyl)-2-methylcyclobutan-1-one
CID 81416060
(8R)-8-(4-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
CID 7332817
3-(4-methoxyphenyl)-2,2-dimethylcyclopentan-1-one
CID 102450234
6-(4-methoxyphenyl)-3-prop-2-enyloxane-2,4-dione
CID 15470473
4-methoxy-1-methyl-11-prop-2-enyl-11-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-triene
CID 21453644
(1S,3R,4S)-3-(4-methoxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
CID 102491604
(2S,3R,6R)-3-ethyl-2,6-bis(4-methoxyphenyl)-1-nitrosopiperidin-4-one
CID 139076959
bis(prop-2-enyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3245327
(4S)-4-(4-methoxyphenyl)-1,7,7-trimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 7039380
1-methoxy-4-[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]benzene
CID 778703
3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612634

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-3-(4-methoxyphenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of (1R,3S,4S)-3-(4-methoxyphenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one (CID 102419705) is (1R,3S,4S)-3-(4-methoxyphenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for (1R,3S,4S)-3-(4-methoxyphenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for (1R,3S,4S)-3-(4-methoxyphenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one is C=CCN1[C@H](c2ccc(OC)cc2)[C@@H]2CC(C)(C)[C@H]1CC2=O.
What is the InChIKey of (1R,3S,4S)-3-(4-methoxyphenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is HZNMVSCYAVHZMT-KBAYOESNSA-N. The full InChI is InChI=1S/C19H25NO2/c1-5-10-20-17-11-16(21)15(12-19(17,2)3)18(20)13-6-8-14(22-4)9-7-13/h5-9,15,17-18H,1,10-12H2,2-4H3/t15-,17-,18-/m1/s1.
What are the key properties of (1R,3S,4S)-3-(4-methoxyphenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one?
(1R,3S,4S)-3-(4-methoxyphenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 299.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-3-(4-methoxyphenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 102419705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).