[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoate

C25H29NO2 — CID 20838553

IUPAC[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoate
SMILESCCc1ccc(/C(=C\c2ccccc2)C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIInChI=1S/C25H29NO2/c1-3-18-9-11-20(12-10-18)24(15-19-7-5-4-6-8-19)25(27)28-23-16-21-13-14-22(17-23)26(21)2/h4-12,15,21-23H,3,13-14,16-17H2,1-2H3/b24-15+/t21-,22+,23?
InChIKeySVGONQICNIHRDR-JRNIXBCKSA-N
MW375.51 g/mol
LogP4.96
Rot. Bonds5

About [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoate

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoate (PubChem CID 20838553) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoate
PubChem CID20838553
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoate
SMILESCCc1ccc(/C(=C\c2ccccc2)C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIInChI=1S/C25H29NO2/c1-3-18-9-11-20(12-10-18)24(15-19-7-5-4-6-8-19)25(27)28-23-16-21-13-14-22(17-23)26(21)2/h4-12,15,21-23H,3,13-14,16-17H2,1-2H3/b24-15+/t21-,22+,23?
InChIKeySVGONQICNIHRDR-JRNIXBCKSA-N
XLogP4.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoate?
The IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoate (CID 20838553) is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoate?
The canonical SMILES for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoate is CCc1ccc(/C(=C\c2ccccc2)C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)cc1.
What is the InChIKey of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoate?
The InChIKey is SVGONQICNIHRDR-JRNIXBCKSA-N. The full InChI is InChI=1S/C25H29NO2/c1-3-18-9-11-20(12-10-18)24(15-19-7-5-4-6-8-19)25(27)28-23-16-21-13-14-22(17-23)26(21)2/h4-12,15,21-23H,3,13-14,16-17H2,1-2H3/b24-15+/t21-,22+,23?.
What are the key properties of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoate?
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoate has a molecular weight of 375.51 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 20838553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).