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

C23H25NO2 — CID 20838560

IUPAC[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2,3-diphenylprop-2-enoate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)/C(=C/c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C23H25NO2/c1-24-19-12-13-20(24)16-21(15-19)26-23(25)22(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-11,14,19-21H,12-13,15-16H2,1H3/b22-14+/t19-,20+,21?
InChIKeyYNQARCJWLFBYSA-XGLLOUBXSA-N
MW347.46 g/mol
LogP4.40
Rot. Bonds4

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

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2,3-diphenylprop-2-enoate (PubChem CID 20838560) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2,3-diphenylprop-2-enoate.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2,3-diphenylprop-2-enoate
PubChem CID20838560
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2,3-diphenylprop-2-enoate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)/C(=C/c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C23H25NO2/c1-24-19-12-13-20(24)16-21(15-19)26-23(25)22(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-11,14,19-21H,12-13,15-16H2,1H3/b22-14+/t19-,20+,21?
InChIKeyYNQARCJWLFBYSA-XGLLOUBXSA-N
XLogP4.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.40
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)-2,3-diphenylprop-2-enoate?
The IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2,3-diphenylprop-2-enoate (CID 20838560) is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2,3-diphenylprop-2-enoate.
What is the SMILES notation for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2,3-diphenylprop-2-enoate?
The canonical SMILES for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2,3-diphenylprop-2-enoate is CN1[C@@H]2CC[C@H]1CC(OC(=O)/C(=C/c1ccccc1)c1ccccc1)C2.
What is the InChIKey of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2,3-diphenylprop-2-enoate?
The InChIKey is YNQARCJWLFBYSA-XGLLOUBXSA-N. The full InChI is InChI=1S/C23H25NO2/c1-24-19-12-13-20(24)16-21(15-19)26-23(25)22(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-11,14,19-21H,12-13,15-16H2,1H3/b22-14+/t19-,20+,21?.
What are the key properties of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2,3-diphenylprop-2-enoate?
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2,3-diphenylprop-2-enoate has a molecular weight of 347.46 g/mol, XLogP of 4.40, 4 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)-2,3-diphenylprop-2-enoate is sourced from PubChem (CID 20838560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).