(1S,5S,6R)-1-ethenyl-6-phenylmethoxy-2-prop-2-enyl-2-azabicyclo[3.3.1]nonan-4-one

C20H25NO2 — CID 71528027

IUPAC(1S,5S,6R)-1-ethenyl-6-phenylmethoxy-2-prop-2-enyl-2-azabicyclo[3.3.1]nonan-4-one
SMILESC=CCN1CC(=O)[C@H]2C[C@]1(C=C)CC[C@H]2OCc1ccccc1
InChIInChI=1S/C20H25NO2/c1-3-12-21-14-18(22)17-13-20(21,4-2)11-10-19(17)23-15-16-8-6-5-7-9-16/h3-9,17,19H,1-2,10-15H2/t17-,19-,20+/m1/s1
InChIKeyMQRLAGAVPMHXSB-RLLQIKCJSA-N
MW311.42 g/mol
LogP3.37
Rot. Bonds6

About (1S,5S,6R)-1-ethenyl-6-phenylmethoxy-2-prop-2-enyl-2-azabicyclo[3.3.1]nonan-4-one

(1S,5S,6R)-1-ethenyl-6-phenylmethoxy-2-prop-2-enyl-2-azabicyclo[3.3.1]nonan-4-one (PubChem CID 71528027) has the molecular formula C20H25NO2 and a molecular weight of 311.42 g/mol. Its IUPAC name is (1S,5S,6R)-1-ethenyl-6-phenylmethoxy-2-prop-2-enyl-2-azabicyclo[3.3.1]nonan-4-one.

Molecular Properties

Compound Name(1S,5S,6R)-1-ethenyl-6-phenylmethoxy-2-prop-2-enyl-2-azabicyclo[3.3.1]nonan-4-one
PubChem CID71528027
Molecular FormulaC20H25NO2
Molecular Weight311.42 g/mol
Exact Mass311.19
IUPAC Name(1S,5S,6R)-1-ethenyl-6-phenylmethoxy-2-prop-2-enyl-2-azabicyclo[3.3.1]nonan-4-one
SMILESC=CCN1CC(=O)[C@H]2C[C@]1(C=C)CC[C@H]2OCc1ccccc1
InChIInChI=1S/C20H25NO2/c1-3-12-21-14-18(22)17-13-20(21,4-2)11-10-19(17)23-15-16-8-6-5-7-9-16/h3-9,17,19H,1-2,10-15H2/t17-,19-,20+/m1/s1
InChIKeyMQRLAGAVPMHXSB-RLLQIKCJSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5S,6R)-1-ethenyl-6-phenylmethoxy-2-prop-2-enyl-2-azabicyclo[3.3.1]nonan-4-one with MolForge

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Related Compounds

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CID 71658430
4-phenylmethoxy-1-prop-2-enylpiperidine
CID 57075697
(4S)-5-ethenyl-5-hydroxy-4-phenylmethoxy-1-prop-2-enylpyrrolidin-2-one
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(4S,5R)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-ol
CID 11558157
[(2R,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]methanol
CID 11754618
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine
CID 44820250
(2-phenylmethoxycyclopentyl)oxymethylbenzene
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2-ethyl-3,4-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidine
CID 58732890
3-phenylmethoxytricyclo[3.2.0.02,7]heptan-6-one
CID 12501307
5,6-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-1-ethenyl-6-phenylmethoxy-2-prop-2-enyl-2-azabicyclo[3.3.1]nonan-4-one?
The IUPAC name of (1S,5S,6R)-1-ethenyl-6-phenylmethoxy-2-prop-2-enyl-2-azabicyclo[3.3.1]nonan-4-one (CID 71528027) is (1S,5S,6R)-1-ethenyl-6-phenylmethoxy-2-prop-2-enyl-2-azabicyclo[3.3.1]nonan-4-one.
What is the SMILES notation for (1S,5S,6R)-1-ethenyl-6-phenylmethoxy-2-prop-2-enyl-2-azabicyclo[3.3.1]nonan-4-one?
The canonical SMILES for (1S,5S,6R)-1-ethenyl-6-phenylmethoxy-2-prop-2-enyl-2-azabicyclo[3.3.1]nonan-4-one is C=CCN1CC(=O)[C@H]2C[C@]1(C=C)CC[C@H]2OCc1ccccc1.
What is the InChIKey of (1S,5S,6R)-1-ethenyl-6-phenylmethoxy-2-prop-2-enyl-2-azabicyclo[3.3.1]nonan-4-one?
The InChIKey is MQRLAGAVPMHXSB-RLLQIKCJSA-N. The full InChI is InChI=1S/C20H25NO2/c1-3-12-21-14-18(22)17-13-20(21,4-2)11-10-19(17)23-15-16-8-6-5-7-9-16/h3-9,17,19H,1-2,10-15H2/t17-,19-,20+/m1/s1.
What are the key properties of (1S,5S,6R)-1-ethenyl-6-phenylmethoxy-2-prop-2-enyl-2-azabicyclo[3.3.1]nonan-4-one?
(1S,5S,6R)-1-ethenyl-6-phenylmethoxy-2-prop-2-enyl-2-azabicyclo[3.3.1]nonan-4-one has a molecular weight of 311.42 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-1-ethenyl-6-phenylmethoxy-2-prop-2-enyl-2-azabicyclo[3.3.1]nonan-4-one is sourced from PubChem (CID 71528027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).