[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate

C23H31NO5 — CID 3527180

IUPAC[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(C=CC(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)c1
InChIInChI=1S/C23H31NO5/c1-22(2)11-17-12-23(3,14-22)15-24(17)20(25)13-29-21(26)9-6-16-10-18(27-4)7-8-19(16)28-5/h6-10,17H,11-15H2,1-5H3
InChIKeyKKCGIVUYBPYBTL-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.69
Rot. Bonds6

About [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 3527180) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID3527180
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(C=CC(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)c1
InChIInChI=1S/C23H31NO5/c1-22(2)11-17-12-23(3,14-22)15-24(17)20(25)13-29-21(26)9-6-16-10-18(27-4)7-8-19(16)28-5/h6-10,17H,11-15H2,1-5H3
InChIKeyKKCGIVUYBPYBTL-UHFFFAOYSA-N
XLogP3.69
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-O-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-but-2-enedioate
CID 25389743
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787318
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 75466507
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 75585795
[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluoro-4-methoxybenzoate
CID 50938293
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 9019154
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8008166
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7899306
2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 50930515
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-naphthalen-2-yloxyacetate
CID 7843419
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776572
(2-amino-4-methoxyphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 110451511

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 3527180) is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(OC)c(C=CC(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)c1.
What is the InChIKey of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is KKCGIVUYBPYBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5/c1-22(2)11-17-12-23(3,14-22)15-24(17)20(25)13-29-21(26)9-6-16-10-18(27-4)7-8-19(16)28-5/h6-10,17H,11-15H2,1-5H3.
What are the key properties of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate?
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 401.50 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3527180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).