[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C20H27NO5 — CID 162470620

IUPAC[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C\C(=O)O[C@]23CCC[C@H](CC2)N3C)cc(OC)c1OC
InChIInChI=1S/C20H27NO5/c1-21-15-6-5-10-20(21,11-9-15)26-18(22)8-7-14-12-16(23-2)19(25-4)17(13-14)24-3/h7-8,12-13,15H,5-6,9-11H2,1-4H3/b8-7-/t15-,20-/m1/s1
InChIKeyQZVKSDKOWPHMOS-HATLXYAMSA-N
MW361.44 g/mol
LogP3.24
Rot. Bonds6

About [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 162470620) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID162470620
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C\C(=O)O[C@]23CCC[C@H](CC2)N3C)cc(OC)c1OC
InChIInChI=1S/C20H27NO5/c1-21-15-6-5-10-20(21,11-9-15)26-18(22)8-7-14-12-16(23-2)19(25-4)17(13-14)24-3/h7-8,12-13,15H,5-6,9-11H2,1-4H3/b8-7-/t15-,20-/m1/s1
InChIKeyQZVKSDKOWPHMOS-HATLXYAMSA-N
XLogP3.24
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 73188470
[(1R,5S,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 162895756
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 85366960
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6049346
(E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 171678586
[2-(cyclopentylamino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 5111073
1-[8-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione
CID 117054346
[(1R,3S,5S,6R,7S)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 162959685
[(6S,7R)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 58582889
[6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 22255697

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 162470620) is [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C\C(=O)O[C@]23CCC[C@H](CC2)N3C)cc(OC)c1OC.
What is the InChIKey of [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is QZVKSDKOWPHMOS-HATLXYAMSA-N. The full InChI is InChI=1S/C20H27NO5/c1-21-15-6-5-10-20(21,11-9-15)26-18(22)8-7-14-12-16(23-2)19(25-4)17(13-14)24-3/h7-8,12-13,15H,5-6,9-11H2,1-4H3/b8-7-/t15-,20-/m1/s1.
What are the key properties of [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 361.44 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162470620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).