ethyl (1S,7S,8R)-10-(3-phenylpropyl)-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate

C24H33NO3 — CID 11844859

IUPACethyl (1S,7S,8R)-10-(3-phenylpropyl)-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@]3(CC=CCO[C@@H]31)CN(CCCc1ccccc1)C2
InChIInChI=1S/C24H33NO3/c1-2-27-22(26)24-15-9-14-23(13-6-7-17-28-21(23)24)18-25(19-24)16-8-12-20-10-4-3-5-11-20/h3-7,10-11,21H,2,8-9,12-19H2,1H3/t21-,23+,24+/m0/s1
InChIKeyTXOMXAQQSBRFPG-QPTUXGOLSA-N
MW383.53 g/mol
LogP4.00
Rot. Bonds6

About ethyl (1S,7S,8R)-10-(3-phenylpropyl)-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate

ethyl (1S,7S,8R)-10-(3-phenylpropyl)-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate (PubChem CID 11844859) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is ethyl (1S,7S,8R)-10-(3-phenylpropyl)-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl (1S,7S,8R)-10-(3-phenylpropyl)-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate
PubChem CID11844859
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Nameethyl (1S,7S,8R)-10-(3-phenylpropyl)-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@]3(CC=CCO[C@@H]31)CN(CCCc1ccccc1)C2
InChIInChI=1S/C24H33NO3/c1-2-27-22(26)24-15-9-14-23(13-6-7-17-28-21(23)24)18-25(19-24)16-8-12-20-10-4-3-5-11-20/h3-7,10-11,21H,2,8-9,12-19H2,1H3/t21-,23+,24+/m0/s1
InChIKeyTXOMXAQQSBRFPG-QPTUXGOLSA-N
XLogP4.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1S,7S,8R)-10-(3-phenylpropyl)-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate with MolForge

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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
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
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
ethyl (1S,7S,8R)-7-hydroxy-10-(3-phenylpropyl)-10-azatricyclo[6.3.3.01,7]tetradec-4-ene-8-carboxylate
CID 11842793
ethyl (1R,5S,9S)-9-hydroxy-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 11842949
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
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
ethyl (1S,5S)-9-oxo-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 102351347
Ethyl 3-benzyl-1-methyl-4-oxopiperidine-3-carboxylate
CID 60060399

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,7S,8R)-10-(3-phenylpropyl)-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate?
The IUPAC name of ethyl (1S,7S,8R)-10-(3-phenylpropyl)-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate (CID 11844859) is ethyl (1S,7S,8R)-10-(3-phenylpropyl)-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate.
What is the SMILES notation for ethyl (1S,7S,8R)-10-(3-phenylpropyl)-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate?
The canonical SMILES for ethyl (1S,7S,8R)-10-(3-phenylpropyl)-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate is CCOC(=O)[C@@]12CCC[C@]3(CC=CCO[C@@H]31)CN(CCCc1ccccc1)C2.
What is the InChIKey of ethyl (1S,7S,8R)-10-(3-phenylpropyl)-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate?
The InChIKey is TXOMXAQQSBRFPG-QPTUXGOLSA-N. The full InChI is InChI=1S/C24H33NO3/c1-2-27-22(26)24-15-9-14-23(13-6-7-17-28-21(23)24)18-25(19-24)16-8-12-20-10-4-3-5-11-20/h3-7,10-11,21H,2,8-9,12-19H2,1H3/t21-,23+,24+/m0/s1.
What are the key properties of ethyl (1S,7S,8R)-10-(3-phenylpropyl)-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate?
ethyl (1S,7S,8R)-10-(3-phenylpropyl)-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate has a molecular weight of 383.53 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,7S,8R)-10-(3-phenylpropyl)-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate is sourced from PubChem (CID 11844859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).