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

C23H33NO3 — CID 11842949

IUPACethyl (1R,5S,9S)-9-hydroxy-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)[C@H]2O
InChIInChI=1S/C23H33NO3/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/h3,5-7,10-11,20,25H,1,4,8-9,12-18H2,2H3/t20-,22+,23+/m0/s1
InChIKeyUZQKIPPDAFVEQY-MDNUFGMLSA-N
MW371.52 g/mol
LogP3.59
Rot. Bonds8

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

ethyl (1R,5S,9S)-9-hydroxy-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 11842949) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is ethyl (1R,5S,9S)-9-hydroxy-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,9S)-9-hydroxy-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
PubChem CID11842949
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Nameethyl (1R,5S,9S)-9-hydroxy-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)[C@H]2O
InChIInChI=1S/C23H33NO3/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/h3,5-7,10-11,20,25H,1,4,8-9,12-18H2,2H3/t20-,22+,23+/m0/s1
InChIKeyUZQKIPPDAFVEQY-MDNUFGMLSA-N
XLogP3.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S,9S)-9-hydroxy-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of ethyl (1R,5S,9S)-9-hydroxy-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate (CID 11842949) is ethyl (1R,5S,9S)-9-hydroxy-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for ethyl (1R,5S,9S)-9-hydroxy-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for ethyl (1R,5S,9S)-9-hydroxy-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)[C@H]2O.
What is the InChIKey of ethyl (1R,5S,9S)-9-hydroxy-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is UZQKIPPDAFVEQY-MDNUFGMLSA-N. The full InChI is InChI=1S/C23H33NO3/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/h3,5-7,10-11,20,25H,1,4,8-9,12-18H2,2H3/t20-,22+,23+/m0/s1.
What are the key properties of ethyl (1R,5S,9S)-9-hydroxy-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
ethyl (1R,5S,9S)-9-hydroxy-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 371.52 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S,9S)-9-hydroxy-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 11842949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).