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

C19H22N2O — CID 102419706

IUPAC(1R,3S,4S)-3-(4-isocyanophenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one
SMILES[C-]#[N+]c1ccc([C@@H]2[C@@H]3CC(C)(C)[C@@H](CC3=O)N2CC=C)cc1
InChIInChI=1S/C19H22N2O/c1-5-10-21-17-11-16(22)15(12-19(17,2)3)18(21)13-6-8-14(20-4)9-7-13/h5-9,15,17-18H,1,10-12H2,2-3H3/t15-,17-,18-/m1/s1
InChIKeyVLTKWEUCOROKPX-KBAYOESNSA-N
MW294.40 g/mol
LogP4.15
Rot. Bonds3

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

(1R,3S,4S)-3-(4-isocyanophenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 102419706) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (1R,3S,4S)-3-(4-isocyanophenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name(1R,3S,4S)-3-(4-isocyanophenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one
PubChem CID102419706
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(1R,3S,4S)-3-(4-isocyanophenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one
SMILES[C-]#[N+]c1ccc([C@@H]2[C@@H]3CC(C)(C)[C@@H](CC3=O)N2CC=C)cc1
InChIInChI=1S/C19H22N2O/c1-5-10-21-17-11-16(22)15(12-19(17,2)3)18(21)13-6-8-14(20-4)9-7-13/h5-9,15,17-18H,1,10-12H2,2-3H3/t15-,17-,18-/m1/s1
InChIKeyVLTKWEUCOROKPX-KBAYOESNSA-N
XLogP4.15
TPSA24.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-3-(4-isocyanophenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of (1R,3S,4S)-3-(4-isocyanophenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one (CID 102419706) is (1R,3S,4S)-3-(4-isocyanophenyl)-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-isocyanophenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for (1R,3S,4S)-3-(4-isocyanophenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one is [C-]#[N+]c1ccc([C@@H]2[C@@H]3CC(C)(C)[C@@H](CC3=O)N2CC=C)cc1.
What is the InChIKey of (1R,3S,4S)-3-(4-isocyanophenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is VLTKWEUCOROKPX-KBAYOESNSA-N. The full InChI is InChI=1S/C19H22N2O/c1-5-10-21-17-11-16(22)15(12-19(17,2)3)18(21)13-6-8-14(20-4)9-7-13/h5-9,15,17-18H,1,10-12H2,2-3H3/t15-,17-,18-/m1/s1.
What are the key properties of (1R,3S,4S)-3-(4-isocyanophenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one?
(1R,3S,4S)-3-(4-isocyanophenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 294.40 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-3-(4-isocyanophenyl)-7,7-dimethyl-2-prop-2-enyl-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 102419706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).