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

C20H27NO5 — CID 73188470

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OC2CC3CCC(C2)N3C)cc(OC)c1OC
InChIInChI=1S/C20H27NO5/c1-21-14-6-7-15(21)12-16(11-14)26-19(22)8-5-13-9-17(23-2)20(25-4)18(10-13)24-3/h5,8-10,14-16H,6-7,11-12H2,1-4H3
InChIKeyBXXJRMFWRQTPAC-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.89
Rot. Bonds6

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

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 73188470) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID73188470
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OC2CC3CCC(C2)N3C)cc(OC)c1OC
InChIInChI=1S/C20H27NO5/c1-21-14-6-7-15(21)12-16(11-14)26-19(22)8-5-13-9-17(23-2)20(25-4)18(10-13)24-3/h5,8-10,14-16H,6-7,11-12H2,1-4H3
InChIKeyBXXJRMFWRQTPAC-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
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

[(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
[(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
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163036892
[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
[(3S,6R,7S)-7-hydroxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] 3,4,5-trimethoxybenzoate
CID 44566975
[(3S,6S)-8-methyl-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-8-azabicyclo[3.2.1]octan-6-yl] benzoate
CID 91490352
[(1S,3S,5R,6R,7S)-7-acetyloxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] benzoate
CID 12047363
[(1S,3S,5R,6S)-3-[2-(3-hydroxyphenyl)acetyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 11038529
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 85366960
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,5R)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 162470620

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 73188470) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OC2CC3CCC(C2)N3C)cc(OC)c1OC.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is BXXJRMFWRQTPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-21-14-6-7-15(21)12-16(11-14)26-19(22)8-5-13-9-17(23-2)20(25-4)18(10-13)24-3/h5,8-10,14-16H,6-7,11-12H2,1-4H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 361.44 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 73188470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).