(1R,2E,5S)-2-[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

C16H19NO2 — CID 11425391

IUPAC(1R,2E,5S)-2-[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCOc1ccc(/C=C2/C(=O)C[C@@H]3CC[C@H]2N3C)cc1
InChIInChI=1S/C16H19NO2/c1-17-12-5-8-15(17)14(16(18)10-12)9-11-3-6-13(19-2)7-4-11/h3-4,6-7,9,12,15H,5,8,10H2,1-2H3/b14-9+/t12-,15+/m0/s1
InChIKeyJCIHTXCBCGGQLM-SWKXHUPFSA-N
MW257.33 g/mol
LogP2.51
Rot. Bonds2

About (1R,2E,5S)-2-[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

(1R,2E,5S)-2-[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 11425391) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (1R,2E,5S)-2-[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,2E,5S)-2-[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID11425391
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(1R,2E,5S)-2-[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCOc1ccc(/C=C2/C(=O)C[C@@H]3CC[C@H]2N3C)cc1
InChIInChI=1S/C16H19NO2/c1-17-12-5-8-15(17)14(16(18)10-12)9-11-3-6-13(19-2)7-4-11/h3-4,6-7,9,12,15H,5,8,10H2,1-2H3/b14-9+/t12-,15+/m0/s1
InChIKeyJCIHTXCBCGGQLM-SWKXHUPFSA-N
XLogP2.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1R,2E,5S)-2-[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,2E,5S)-2-[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (CID 11425391) is (1R,2E,5S)-2-[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,2E,5S)-2-[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,2E,5S)-2-[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is COc1ccc(/C=C2/C(=O)C[C@@H]3CC[C@H]2N3C)cc1.
What is the InChIKey of (1R,2E,5S)-2-[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is JCIHTXCBCGGQLM-SWKXHUPFSA-N. The full InChI is InChI=1S/C16H19NO2/c1-17-12-5-8-15(17)14(16(18)10-12)9-11-3-6-13(19-2)7-4-11/h3-4,6-7,9,12,15H,5,8,10H2,1-2H3/b14-9+/t12-,15+/m0/s1.
What are the key properties of (1R,2E,5S)-2-[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
(1R,2E,5S)-2-[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 257.33 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,5S)-2-[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 11425391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).