ethyl (3S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate

C18H23NO2 — CID 59903357

IUPACethyl (3S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCCOC(=O)[C@@H]1C2C=CC(CC2)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C18H23NO2/c1-3-21-18(20)17-15-9-11-16(12-10-15)19(17)13(2)14-7-5-4-6-8-14/h4-9,11,13,15-17H,3,10,12H2,1-2H3/t13-,15?,16?,17-/m0/s1
InChIKeyGFFCSDRCCRGJKW-LYAPFXNSSA-N
MW285.39 g/mol
LogP3.33
Rot. Bonds4

About ethyl (3S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate

ethyl (3S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate (PubChem CID 59903357) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is ethyl (3S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
PubChem CID59903357
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Nameethyl (3S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCCOC(=O)[C@@H]1C2C=CC(CC2)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C18H23NO2/c1-3-21-18(20)17-15-9-11-16(12-10-15)19(17)13(2)14-7-5-4-6-8-14/h4-9,11,13,15-17H,3,10,12H2,1-2H3/t13-,15?,16?,17-/m0/s1
InChIKeyGFFCSDRCCRGJKW-LYAPFXNSSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 153232522
ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;toluene
CID 158350812
ethyl 2-benzhydryl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 71210393
ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 15782972
methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 11780161
methyl (1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 11149559
ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 175772723
(1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 129406762
(3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 69134622
carbanide;ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;ethyl 2-oxoacetate;ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;palladium;(1R)-1-phenylethanamine
CID 169426828
[(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate
CID 166561096
ethyl (2S)-4-methyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 15697766

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The IUPAC name of ethyl (3S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate (CID 59903357) is ethyl (3S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate.
What is the SMILES notation for ethyl (3S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The canonical SMILES for ethyl (3S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate is CCOC(=O)[C@@H]1C2C=CC(CC2)N1[C@@H](C)c1ccccc1.
What is the InChIKey of ethyl (3S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The InChIKey is GFFCSDRCCRGJKW-LYAPFXNSSA-N. The full InChI is InChI=1S/C18H23NO2/c1-3-21-18(20)17-15-9-11-16(12-10-15)19(17)13(2)14-7-5-4-6-8-14/h4-9,11,13,15-17H,3,10,12H2,1-2H3/t13-,15?,16?,17-/m0/s1.
What are the key properties of ethyl (3S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
ethyl (3S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate is sourced from PubChem (CID 59903357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).