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

C27H39NO3 — CID 11843107

IUPACethyl (1R,5S,9R)-5-but-3-enyl-9-hydroxy-3-(3-phenylpropyl)-9-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESC=CCC[C@@]12CCC[C@@](C(=O)OCC)(CN(CCCc3ccccc3)C1)[C@@]2(O)CC=C
InChIInChI=1S/C27H39NO3/c1-4-7-17-25-18-12-19-26(24(29)31-6-3,27(25,30)16-5-2)22-28(21-25)20-11-15-23-13-9-8-10-14-23/h4-5,8-10,13-14,30H,1-2,6-7,11-12,15-22H2,3H3/t25-,26+,27-/m1/s1
InChIKeyYCAVCHRTASJDPX-KWXIBIRDSA-N
MW425.61 g/mol
LogP4.93
Rot. Bonds11

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

ethyl (1R,5S,9R)-5-but-3-enyl-9-hydroxy-3-(3-phenylpropyl)-9-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 11843107) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is ethyl (1R,5S,9R)-5-but-3-enyl-9-hydroxy-3-(3-phenylpropyl)-9-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,9R)-5-but-3-enyl-9-hydroxy-3-(3-phenylpropyl)-9-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
PubChem CID11843107
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Nameethyl (1R,5S,9R)-5-but-3-enyl-9-hydroxy-3-(3-phenylpropyl)-9-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESC=CCC[C@@]12CCC[C@@](C(=O)OCC)(CN(CCCc3ccccc3)C1)[C@@]2(O)CC=C
InChIInChI=1S/C27H39NO3/c1-4-7-17-25-18-12-19-26(24(29)31-6-3,27(25,30)16-5-2)22-28(21-25)20-11-15-23-13-9-8-10-14-23/h4-5,8-10,13-14,30H,1-2,6-7,11-12,15-22H2,3H3/t25-,26+,27-/m1/s1
InChIKeyYCAVCHRTASJDPX-KWXIBIRDSA-N
XLogP4.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.61
LogP ≤ 54.93
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,9R)-5-but-3-enyl-9-hydroxy-3-(3-phenylpropyl)-9-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of ethyl (1R,5S,9R)-5-but-3-enyl-9-hydroxy-3-(3-phenylpropyl)-9-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate (CID 11843107) is ethyl (1R,5S,9R)-5-but-3-enyl-9-hydroxy-3-(3-phenylpropyl)-9-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for ethyl (1R,5S,9R)-5-but-3-enyl-9-hydroxy-3-(3-phenylpropyl)-9-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for ethyl (1R,5S,9R)-5-but-3-enyl-9-hydroxy-3-(3-phenylpropyl)-9-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate is C=CCC[C@@]12CCC[C@@](C(=O)OCC)(CN(CCCc3ccccc3)C1)[C@@]2(O)CC=C.
What is the InChIKey of ethyl (1R,5S,9R)-5-but-3-enyl-9-hydroxy-3-(3-phenylpropyl)-9-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is YCAVCHRTASJDPX-KWXIBIRDSA-N. The full InChI is InChI=1S/C27H39NO3/c1-4-7-17-25-18-12-19-26(24(29)31-6-3,27(25,30)16-5-2)22-28(21-25)20-11-15-23-13-9-8-10-14-23/h4-5,8-10,13-14,30H,1-2,6-7,11-12,15-22H2,3H3/t25-,26+,27-/m1/s1.
What are the key properties of ethyl (1R,5S,9R)-5-but-3-enyl-9-hydroxy-3-(3-phenylpropyl)-9-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
ethyl (1R,5S,9R)-5-but-3-enyl-9-hydroxy-3-(3-phenylpropyl)-9-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 425.61 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S,9R)-5-but-3-enyl-9-hydroxy-3-(3-phenylpropyl)-9-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 11843107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).