(E)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one

C17H21NO2 — CID 122255198

IUPAC(E)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one
SMILESCOC1CC2CCC(C1)N2C(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H21NO2/c1-20-16-11-14-8-9-15(12-16)18(14)17(19)10-7-13-5-3-2-4-6-13/h2-7,10,14-16H,8-9,11-12H2,1H3/b10-7+
InChIKeyWKFUJZVDQQVTJC-JXMROGBWSA-N
MW271.36 g/mol
LogP2.87
Rot. Bonds3

About (E)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one

(E)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one (PubChem CID 122255198) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (E)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one
PubChem CID122255198
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(E)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one
SMILESCOC1CC2CCC(C1)N2C(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H21NO2/c1-20-16-11-14-8-9-15(12-16)18(14)17(19)10-7-13-5-3-2-4-6-13/h2-7,10,14-16H,8-9,11-12H2,1H3/b10-7+
InChIKeyWKFUJZVDQQVTJC-JXMROGBWSA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one (CID 122255198) is (E)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one is COC1CC2CCC(C1)N2C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one?
The InChIKey is WKFUJZVDQQVTJC-JXMROGBWSA-N. The full InChI is InChI=1S/C17H21NO2/c1-20-16-11-14-8-9-15(12-16)18(14)17(19)10-7-13-5-3-2-4-6-13/h2-7,10,14-16H,8-9,11-12H2,1H3/b10-7+.
What are the key properties of (E)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one?
(E)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one has a molecular weight of 271.36 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 122255198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).