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

C26H37NO3 — CID 11842951

IUPACethyl (1R,5S,9S)-3-(3-phenylpropyl)-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESC=CCO[C@H]1[C@]2(CC=C)CCC[C@@]1(C(=O)OCC)CN(CCCc1ccccc1)C2
InChIInChI=1S/C26H37NO3/c1-4-15-25-16-11-17-26(24(28)29-6-3,23(25)30-19-5-2)21-27(20-25)18-10-14-22-12-8-7-9-13-22/h4-5,7-9,12-13,23H,1-2,6,10-11,14-21H2,3H3/t23-,25+,26+/m0/s1
InChIKeyIAEVXXCQGYCAHU-SKBVVQJISA-N
MW411.59 g/mol
LogP4.80
Rot. Bonds11

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

ethyl (1R,5S,9S)-3-(3-phenylpropyl)-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 11842951) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is ethyl (1R,5S,9S)-3-(3-phenylpropyl)-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,9S)-3-(3-phenylpropyl)-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
PubChem CID11842951
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Nameethyl (1R,5S,9S)-3-(3-phenylpropyl)-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESC=CCO[C@H]1[C@]2(CC=C)CCC[C@@]1(C(=O)OCC)CN(CCCc1ccccc1)C2
InChIInChI=1S/C26H37NO3/c1-4-15-25-16-11-17-26(24(28)29-6-3,23(25)30-19-5-2)21-27(20-25)18-10-14-22-12-8-7-9-13-22/h4-5,7-9,12-13,23H,1-2,6,10-11,14-21H2,3H3/t23-,25+,26+/m0/s1
InChIKeyIAEVXXCQGYCAHU-SKBVVQJISA-N
XLogP4.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-Ethyl-4-phenyl-piperidine-3-carboxylic acid cyclohexyl ester
CID 10757736
Ethyl 3-benzyl-5-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 12368135
Ethyl 3-benzyl-9-methylidene-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 75300384
Ethyl 3-benzylspiro[3-azabicyclo[3.3.1]nonane-9,2'-oxirane]-1-carboxylate
CID 75300385
methyl (1S,5R)-7-benzyl-14-oxa-7-azatetracyclo[7.3.2.01,8.05,13]tetradec-10-ene-5-carboxylate
CID 146167034
(3S,4R)-1-Ethyl-4-phenyl-piperidine-3-carboxylic acid cyclohexyl ester; oxalic acid
CID 10852843
[(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250507
[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250509
[(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250516
[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250517
ethyl (1R,5S)-5-but-3-enyl-9-oxo-3-(3-phenylpropyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 11842791
ethyl (1R,5S,9S)-5-but-3-enyl-9-hydroxy-3-(3-phenylpropyl)-9-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 11842792

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S,9S)-3-(3-phenylpropyl)-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of ethyl (1R,5S,9S)-3-(3-phenylpropyl)-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate (CID 11842951) is ethyl (1R,5S,9S)-3-(3-phenylpropyl)-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for ethyl (1R,5S,9S)-3-(3-phenylpropyl)-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for ethyl (1R,5S,9S)-3-(3-phenylpropyl)-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate is C=CCO[C@H]1[C@]2(CC=C)CCC[C@@]1(C(=O)OCC)CN(CCCc1ccccc1)C2.
What is the InChIKey of ethyl (1R,5S,9S)-3-(3-phenylpropyl)-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is IAEVXXCQGYCAHU-SKBVVQJISA-N. The full InChI is InChI=1S/C26H37NO3/c1-4-15-25-16-11-17-26(24(28)29-6-3,23(25)30-19-5-2)21-27(20-25)18-10-14-22-12-8-7-9-13-22/h4-5,7-9,12-13,23H,1-2,6,10-11,14-21H2,3H3/t23-,25+,26+/m0/s1.
What are the key properties of ethyl (1R,5S,9S)-3-(3-phenylpropyl)-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
ethyl (1R,5S,9S)-3-(3-phenylpropyl)-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 411.59 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S,9S)-3-(3-phenylpropyl)-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 11842951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).