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

C23H31NO3 — CID 102351356

IUPACethyl (1S,7S,8S)-10-[(1S)-1-phenylethyl]-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([C@@H](C)c1ccccc1)C2
InChIInChI=1S/C23H31NO3/c1-3-26-21(25)23-14-9-13-22(12-7-8-15-27-20(22)23)16-24(17-23)18(2)19-10-5-4-6-11-19/h4-8,10-11,18,20H,3,9,12-17H2,1-2H3/t18-,20-,22+,23-/m0/s1
InChIKeyHYWCKQIZFDVWSS-MHADKKCISA-N
MW369.51 g/mol
LogP4.13
Rot. Bonds4

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

ethyl (1S,7S,8S)-10-[(1S)-1-phenylethyl]-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate (PubChem CID 102351356) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is ethyl (1S,7S,8S)-10-[(1S)-1-phenylethyl]-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl (1S,7S,8S)-10-[(1S)-1-phenylethyl]-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate
PubChem CID102351356
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Nameethyl (1S,7S,8S)-10-[(1S)-1-phenylethyl]-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([C@@H](C)c1ccccc1)C2
InChIInChI=1S/C23H31NO3/c1-3-26-21(25)23-14-9-13-22(12-7-8-15-27-20(22)23)16-24(17-23)18(2)19-10-5-4-6-11-19/h4-8,10-11,18,20H,3,9,12-17H2,1-2H3/t18-,20-,22+,23-/m0/s1
InChIKeyHYWCKQIZFDVWSS-MHADKKCISA-N
XLogP4.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.13
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

methyl (1S,9R)-7-benzyl-13-oxo-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate
CID 146167032
Ethyl 3-benzyl-5-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 12368135
Ethyl 3-benzyl-6-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 72670945
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
6-Acetoxy-3-benzyl-1-ethoxycarbonyl-3-azabicyclo[3.3.1]nonan-9-one
CID 129746012
Ethyl 3-benzyl-9-methylidene-3-oxido-3-azoniabicyclo[3.3.1]nonane-1-carboxylate
CID 135019074
methyl (1S,9R,13S)-7-benzyl-13-hydroxy-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate
CID 146167033
methyl (1S,5R)-7-benzyl-14-oxa-7-azatetracyclo[7.3.2.01,8.05,13]tetradec-10-ene-5-carboxylate
CID 146167034
Ethyl 3-benzyl-9,9-difluoro-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 155973760
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)-9-hydroxy-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 11842949

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,7S,8S)-10-[(1S)-1-phenylethyl]-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate?
The IUPAC name of ethyl (1S,7S,8S)-10-[(1S)-1-phenylethyl]-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate (CID 102351356) is ethyl (1S,7S,8S)-10-[(1S)-1-phenylethyl]-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate.
What is the SMILES notation for ethyl (1S,7S,8S)-10-[(1S)-1-phenylethyl]-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate?
The canonical SMILES for ethyl (1S,7S,8S)-10-[(1S)-1-phenylethyl]-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([C@@H](C)c1ccccc1)C2.
What is the InChIKey of ethyl (1S,7S,8S)-10-[(1S)-1-phenylethyl]-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate?
The InChIKey is HYWCKQIZFDVWSS-MHADKKCISA-N. The full InChI is InChI=1S/C23H31NO3/c1-3-26-21(25)23-14-9-13-22(12-7-8-15-27-20(22)23)16-24(17-23)18(2)19-10-5-4-6-11-19/h4-8,10-11,18,20H,3,9,12-17H2,1-2H3/t18-,20-,22+,23-/m0/s1.
What are the key properties of ethyl (1S,7S,8S)-10-[(1S)-1-phenylethyl]-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate?
ethyl (1S,7S,8S)-10-[(1S)-1-phenylethyl]-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate has a molecular weight of 369.51 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,7S,8S)-10-[(1S)-1-phenylethyl]-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate is sourced from PubChem (CID 102351356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).