ethyl (1R,6S,7R)-6-hydroxy-9-[(1S)-1-phenylethyl]-9-azatricyclo[5.3.3.01,6]tridec-3-ene-7-carboxylate

C23H31NO3 — CID 102351359

IUPACethyl (1R,6S,7R)-6-hydroxy-9-[(1S)-1-phenylethyl]-9-azatricyclo[5.3.3.01,6]tridec-3-ene-7-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@@]3(CC=CC[C@]31O)CN([C@@H](C)c1ccccc1)C2
InChIInChI=1S/C23H31NO3/c1-3-27-20(25)22-14-9-13-21(12-7-8-15-23(21,22)26)16-24(17-22)18(2)19-10-5-4-6-11-19/h4-8,10-11,18,26H,3,9,12-17H2,1-2H3/t18-,21-,22-,23-/m0/s1
InChIKeyGGOXPOUDTVAPSV-QGQQZZQASA-N
MW369.51 g/mol
LogP3.86
Rot. Bonds4

About ethyl (1R,6S,7R)-6-hydroxy-9-[(1S)-1-phenylethyl]-9-azatricyclo[5.3.3.01,6]tridec-3-ene-7-carboxylate

ethyl (1R,6S,7R)-6-hydroxy-9-[(1S)-1-phenylethyl]-9-azatricyclo[5.3.3.01,6]tridec-3-ene-7-carboxylate (PubChem CID 102351359) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is ethyl (1R,6S,7R)-6-hydroxy-9-[(1S)-1-phenylethyl]-9-azatricyclo[5.3.3.01,6]tridec-3-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S,7R)-6-hydroxy-9-[(1S)-1-phenylethyl]-9-azatricyclo[5.3.3.01,6]tridec-3-ene-7-carboxylate
PubChem CID102351359
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Nameethyl (1R,6S,7R)-6-hydroxy-9-[(1S)-1-phenylethyl]-9-azatricyclo[5.3.3.01,6]tridec-3-ene-7-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@@]3(CC=CC[C@]31O)CN([C@@H](C)c1ccccc1)C2
InChIInChI=1S/C23H31NO3/c1-3-27-20(25)22-14-9-13-21(12-7-8-15-23(21,22)26)16-24(17-22)18(2)19-10-5-4-6-11-19/h4-8,10-11,18,26H,3,9,12-17H2,1-2H3/t18-,21-,22-,23-/m0/s1
InChIKeyGGOXPOUDTVAPSV-QGQQZZQASA-N
XLogP3.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.86
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,6S,7R)-6-hydroxy-9-[(1S)-1-phenylethyl]-9-azatricyclo[5.3.3.01,6]tridec-3-ene-7-carboxylate?
The IUPAC name of ethyl (1R,6S,7R)-6-hydroxy-9-[(1S)-1-phenylethyl]-9-azatricyclo[5.3.3.01,6]tridec-3-ene-7-carboxylate (CID 102351359) is ethyl (1R,6S,7R)-6-hydroxy-9-[(1S)-1-phenylethyl]-9-azatricyclo[5.3.3.01,6]tridec-3-ene-7-carboxylate.
What is the SMILES notation for ethyl (1R,6S,7R)-6-hydroxy-9-[(1S)-1-phenylethyl]-9-azatricyclo[5.3.3.01,6]tridec-3-ene-7-carboxylate?
The canonical SMILES for ethyl (1R,6S,7R)-6-hydroxy-9-[(1S)-1-phenylethyl]-9-azatricyclo[5.3.3.01,6]tridec-3-ene-7-carboxylate is CCOC(=O)[C@@]12CCC[C@@]3(CC=CC[C@]31O)CN([C@@H](C)c1ccccc1)C2.
What is the InChIKey of ethyl (1R,6S,7R)-6-hydroxy-9-[(1S)-1-phenylethyl]-9-azatricyclo[5.3.3.01,6]tridec-3-ene-7-carboxylate?
The InChIKey is GGOXPOUDTVAPSV-QGQQZZQASA-N. The full InChI is InChI=1S/C23H31NO3/c1-3-27-20(25)22-14-9-13-21(12-7-8-15-23(21,22)26)16-24(17-22)18(2)19-10-5-4-6-11-19/h4-8,10-11,18,26H,3,9,12-17H2,1-2H3/t18-,21-,22-,23-/m0/s1.
What are the key properties of ethyl (1R,6S,7R)-6-hydroxy-9-[(1S)-1-phenylethyl]-9-azatricyclo[5.3.3.01,6]tridec-3-ene-7-carboxylate?
ethyl (1R,6S,7R)-6-hydroxy-9-[(1S)-1-phenylethyl]-9-azatricyclo[5.3.3.01,6]tridec-3-ene-7-carboxylate has a molecular weight of 369.51 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6S,7R)-6-hydroxy-9-[(1S)-1-phenylethyl]-9-azatricyclo[5.3.3.01,6]tridec-3-ene-7-carboxylate is sourced from PubChem (CID 102351359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).