[8-methyl-3-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 2-methylbutanoate

C18H29NO4 — CID 162817082

IUPAC[8-methyl-3-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 2-methylbutanoate
SMILESCC=C(C)C(=O)OC1CC2CC(OC(=O)C(C)CC)C(C1)N2C
InChIInChI=1S/C18H29NO4/c1-6-11(3)17(20)22-14-8-13-9-16(15(10-14)19(13)5)23-18(21)12(4)7-2/h6,12-16H,7-10H2,1-5H3
InChIKeyLWJJYAYQOTXATC-UHFFFAOYSA-N
MW323.43 g/mol
LogP2.69
Rot. Bonds5

About [8-methyl-3-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 2-methylbutanoate

[8-methyl-3-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 2-methylbutanoate (PubChem CID 162817082) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is [8-methyl-3-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[8-methyl-3-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 2-methylbutanoate
PubChem CID162817082
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name[8-methyl-3-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 2-methylbutanoate
SMILESCC=C(C)C(=O)OC1CC2CC(OC(=O)C(C)CC)C(C1)N2C
InChIInChI=1S/C18H29NO4/c1-6-11(3)17(20)22-14-8-13-9-16(15(10-14)19(13)5)23-18(21)12(4)7-2/h6,12-16H,7-10H2,1-5H3
InChIKeyLWJJYAYQOTXATC-UHFFFAOYSA-N
XLogP2.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.69
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

[(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enoate
CID 162866336
1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-[8-methyl-6-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbut-2-enedioate
CID 162935194
1-O-methyl 4-O-[(1S,3R,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enedioate
CID 46832818
[(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 90973555
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate
CID 131637782
[(1S,3S,5R,6R,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
CID 162996037
[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] octanoate
CID 141021140
[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate
CID 141021154
[3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate
CID 162921378
[(1R,3R,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] acetate
CID 124928936
(1S,2S,3S,4R)-2-[[(1S,3S,5R,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]oxycarbonyl]-2-methyl-3-[[(1S,3R,5R,6R)-8-methyl-6-[(Z)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonyl]-4-phenylcyclobutane-1-carboxylic acid
CID 162822764
[(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
CID 71525192

Frequently Asked Questions

What is the IUPAC name of [8-methyl-3-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 2-methylbutanoate?
The IUPAC name of [8-methyl-3-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 2-methylbutanoate (CID 162817082) is [8-methyl-3-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 2-methylbutanoate.
What is the SMILES notation for [8-methyl-3-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 2-methylbutanoate?
The canonical SMILES for [8-methyl-3-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 2-methylbutanoate is CC=C(C)C(=O)OC1CC2CC(OC(=O)C(C)CC)C(C1)N2C.
What is the InChIKey of [8-methyl-3-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 2-methylbutanoate?
The InChIKey is LWJJYAYQOTXATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-6-11(3)17(20)22-14-8-13-9-16(15(10-14)19(13)5)23-18(21)12(4)7-2/h6,12-16H,7-10H2,1-5H3.
What are the key properties of [8-methyl-3-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 2-methylbutanoate?
[8-methyl-3-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 2-methylbutanoate has a molecular weight of 323.43 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-methyl-3-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 2-methylbutanoate is sourced from PubChem (CID 162817082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).