ethyl (1S,5R)-9-oxo-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate

C23H31NO3 — CID 11187819

IUPACethyl (1S,5R)-9-oxo-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESC=CC[C@]12CCC[C@](C(=O)OCC)(CN(CCCc3ccccc3)C1)C2=O
InChIInChI=1S/C23H31NO3/c1-3-13-22-14-9-15-23(20(22)25,21(26)27-4-2)18-24(17-22)16-8-12-19-10-6-5-7-11-19/h3,5-7,10-11H,1,4,8-9,12-18H2,2H3/t22-,23-/m0/s1
InChIKeyRALUDKOVBNRFOE-GOTSBHOMSA-N
MW369.51 g/mol
LogP3.80
Rot. Bonds8

About ethyl (1S,5R)-9-oxo-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate

ethyl (1S,5R)-9-oxo-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 11187819) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is ethyl (1S,5R)-9-oxo-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R)-9-oxo-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
PubChem CID11187819
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Nameethyl (1S,5R)-9-oxo-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESC=CC[C@]12CCC[C@](C(=O)OCC)(CN(CCCc3ccccc3)C1)C2=O
InChIInChI=1S/C23H31NO3/c1-3-13-22-14-9-15-23(20(22)25,21(26)27-4-2)18-24(17-22)16-8-12-19-10-6-5-7-11-19/h3,5-7,10-11H,1,4,8-9,12-18H2,2H3/t22-,23-/m0/s1
InChIKeyRALUDKOVBNRFOE-GOTSBHOMSA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,7R,8R)-7-hydroxy-10-(3-phenylpropyl)-10-azatricyclo[6.3.3.01,7]tetradec-4-ene-8-carboxylate
CID 11843108
ethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate
CID 159021181
ethyl 1-benzyl-2-methyl-3,5-dioxo-4-prop-2-enylpyrazolidine-4-carboxylate
CID 102589141
ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate
CID 98073444
ethyl 1-benzyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate
CID 62353874
ethyl 3-benzyl-9-(oxomethylidene)-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 141310604
1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate
CID 118960435
ethyl 8b-(methoxyamino)-1,2,3,4-tetrahydrocyclopenta[a]indene-3a-carboxylate
CID 10880345
ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate
CID 11989461
diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate
CID 2825180
ethyl 1-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]cyclobutane-1-carboxylate
CID 57186145
ethyl 4-(methylamino)-1-(2-phenylethyl)piperidine-4-carboxylate
CID 60791020

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R)-9-oxo-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of ethyl (1S,5R)-9-oxo-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate (CID 11187819) is ethyl (1S,5R)-9-oxo-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for ethyl (1S,5R)-9-oxo-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for ethyl (1S,5R)-9-oxo-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate is C=CC[C@]12CCC[C@](C(=O)OCC)(CN(CCCc3ccccc3)C1)C2=O.
What is the InChIKey of ethyl (1S,5R)-9-oxo-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is RALUDKOVBNRFOE-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H31NO3/c1-3-13-22-14-9-15-23(20(22)25,21(26)27-4-2)18-24(17-22)16-8-12-19-10-6-5-7-11-19/h3,5-7,10-11H,1,4,8-9,12-18H2,2H3/t22-,23-/m0/s1.
What are the key properties of ethyl (1S,5R)-9-oxo-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
ethyl (1S,5R)-9-oxo-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 369.51 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R)-9-oxo-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 11187819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).