1-azabicyclo[2.2.2]octan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

C15H23NO4 — CID 175015010

IUPAC1-azabicyclo[2.2.2]octan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC1CC2CCN1CC2
InChIInChI=1S/C11H17NO2.C4H6O2/c1-8(2)11(13)14-10-7-9-3-5-12(10)6-4-9;1-3(2)4(5)6/h9-10H,1,3-7H2,2H3;1H2,2H3,(H,5,6)
InChIKeyAHWDQODAJIMZOC-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.19
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

1-azabicyclo[2.2.2]octan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 175015010) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
PubChem CID175015010
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name1-azabicyclo[2.2.2]octan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC1CC2CCN1CC2
InChIInChI=1S/C11H17NO2.C4H6O2/c1-8(2)11(13)14-10-7-9-3-5-12(10)6-4-9;1-3(2)4(5)6/h9-10H,1,3-7H2,2H3;1H2,2H3,(H,5,6)
InChIKeyAHWDQODAJIMZOC-UHFFFAOYSA-N
XLogP2.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
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-2-yl N-ethylcarbamate
CID 10559879
adamantane;bis(2-methylprop-2-enoic acid)
CID 146540937
2-adamantyl 2-methylprop-2-enoate
CID 12039948
3-[2-(2-methylprop-2-enoyloxy)pyrrolidin-1-yl]propyl 2-methylprop-2-enoate
CID 102248300
3-(2-methylprop-2-enoyloxy)cyclobutane-1,2-dicarboxylic acid
CID 67023090
carbonic acid;cyclohexyl 2-methylprop-2-enoate
CID 89120265
2-methylprop-2-enoic acid;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 66952615
cycloheptylcycloheptane;2-methylprop-2-enoic acid
CID 22186228
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
(3-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 101111135
tert-butyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 174729608
8-azabicyclo[3.2.1]octan-3-yl 2-methylprop-2-enoate
CID 164845118

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of 1-azabicyclo[2.2.2]octan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (CID 175015010) is 1-azabicyclo[2.2.2]octan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OC1CC2CCN1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is AHWDQODAJIMZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2.C4H6O2/c1-8(2)11(13)14-10-7-9-3-5-12(10)6-4-9;1-3(2)4(5)6/h9-10H,1,3-7H2,2H3;1H2,2H3,(H,5,6).
What are the key properties of 1-azabicyclo[2.2.2]octan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
1-azabicyclo[2.2.2]octan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 175015010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).