[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-(4-chlorophenyl)-3-pyridin-4-ylprop-2-enoate

C22H23ClN2O2 — CID 20840882

IUPAC[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-(4-chlorophenyl)-3-pyridin-4-ylprop-2-enoate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)/C(=C\c1ccncc1)c1ccc(Cl)cc1)C2
InChIInChI=1S/C22H23ClN2O2/c1-25-18-6-7-19(25)14-20(13-18)27-22(26)21(12-15-8-10-24-11-9-15)16-2-4-17(23)5-3-16/h2-5,8-12,18-20H,6-7,13-14H2,1H3/b21-12-/t18-,19+,20?
InChIKeyKDMGSUOYESRGQD-PKCPXNDOSA-N
MW382.89 g/mol
LogP4.44
Rot. Bonds4

About [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-(4-chlorophenyl)-3-pyridin-4-ylprop-2-enoate

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-(4-chlorophenyl)-3-pyridin-4-ylprop-2-enoate (PubChem CID 20840882) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-(4-chlorophenyl)-3-pyridin-4-ylprop-2-enoate.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-(4-chlorophenyl)-3-pyridin-4-ylprop-2-enoate
PubChem CID20840882
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-(4-chlorophenyl)-3-pyridin-4-ylprop-2-enoate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)/C(=C\c1ccncc1)c1ccc(Cl)cc1)C2
InChIInChI=1S/C22H23ClN2O2/c1-25-18-6-7-19(25)14-20(13-18)27-22(26)21(12-15-8-10-24-11-9-15)16-2-4-17(23)5-3-16/h2-5,8-12,18-20H,6-7,13-14H2,1H3/b21-12-/t18-,19+,20?
InChIKeyKDMGSUOYESRGQD-PKCPXNDOSA-N
XLogP4.44
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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] (Z)-2-(4-chlorophenyl)-3-pyridin-4-ylprop-2-enoate?
The IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-(4-chlorophenyl)-3-pyridin-4-ylprop-2-enoate (CID 20840882) is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-(4-chlorophenyl)-3-pyridin-4-ylprop-2-enoate.
What is the SMILES notation for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-(4-chlorophenyl)-3-pyridin-4-ylprop-2-enoate?
The canonical SMILES for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-(4-chlorophenyl)-3-pyridin-4-ylprop-2-enoate is CN1[C@@H]2CC[C@H]1CC(OC(=O)/C(=C\c1ccncc1)c1ccc(Cl)cc1)C2.
What is the InChIKey of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-(4-chlorophenyl)-3-pyridin-4-ylprop-2-enoate?
The InChIKey is KDMGSUOYESRGQD-PKCPXNDOSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-25-18-6-7-19(25)14-20(13-18)27-22(26)21(12-15-8-10-24-11-9-15)16-2-4-17(23)5-3-16/h2-5,8-12,18-20H,6-7,13-14H2,1H3/b21-12-/t18-,19+,20?.
What are the key properties of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-(4-chlorophenyl)-3-pyridin-4-ylprop-2-enoate?
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-(4-chlorophenyl)-3-pyridin-4-ylprop-2-enoate has a molecular weight of 382.89 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-(4-chlorophenyl)-3-pyridin-4-ylprop-2-enoate is sourced from PubChem (CID 20840882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).