1-azabicyclo[2.2.2]octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate

C17H21NO3 — CID 6249439

IUPAC1-azabicyclo[2.2.2]octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OC1CN2CCC1CC2
InChIInChI=1S/C17H21NO3/c1-20-15-5-3-2-4-13(15)6-7-17(19)21-16-12-18-10-8-14(16)9-11-18/h2-7,14,16H,8-12H2,1H3/b7-6+
InChIKeyHFNDPNVPGMYIAS-VOTSOKGWSA-N
MW287.36 g/mol
LogP2.35
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate

1-azabicyclo[2.2.2]octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 6249439) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
PubChem CID6249439
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OC1CN2CCC1CC2
InChIInChI=1S/C17H21NO3/c1-20-15-5-3-2-4-13(15)6-7-17(19)21-16-12-18-10-8-14(16)9-11-18/h2-7,14,16H,8-12H2,1H3/b7-6+
InChIKeyHFNDPNVPGMYIAS-VOTSOKGWSA-N
XLogP2.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.35
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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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride
CID 53351465
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(2-methoxyphenyl)acetate
CID 90192463
1-azabicyclo[2.2.2]octan-3-yl 4-methoxyquinoline-2-carboxylate
CID 10320372
tert-butyl 3-(2-methoxyphenyl)prop-2-enoate
CID 72952089
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126771752
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
(2,6-dimethylphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 734263
1-azabicyclo[2.2.2]octan-3-yl 2-(4-methoxyphenoxy)acetate;hydrochloride
CID 2929374
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541665
(E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102737761
1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102776202

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate (CID 6249439) is 1-azabicyclo[2.2.2]octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate is COc1ccccc1/C=C/C(=O)OC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate?
The InChIKey is HFNDPNVPGMYIAS-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H21NO3/c1-20-15-5-3-2-4-13(15)6-7-17(19)21-16-12-18-10-8-14(16)9-11-18/h2-7,14,16H,8-12H2,1H3/b7-6+.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate?
1-azabicyclo[2.2.2]octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 287.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6249439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).