(E)-but-2-enedioic acid;(3R)-3-prop-2-ynoxy-1-azabicyclo[2.2.2]octane

C14H19NO5 — CID 6918244

IUPAC(E)-but-2-enedioic acid;(3R)-3-prop-2-ynoxy-1-azabicyclo[2.2.2]octane
SMILESC#CCO[C@H]1CN2CCC1CC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H15NO.C4H4O4/c1-2-7-12-10-8-11-5-3-9(10)4-6-11;5-3(6)1-2-4(7)8/h1,9-10H,3-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-;/m0./s1
InChIKeySBCXBWBXWKVIFK-PBBCPHEYSA-N
MW281.31 g/mol
LogP0.44
Rot. Bonds4

About (E)-but-2-enedioic acid;(3R)-3-prop-2-ynoxy-1-azabicyclo[2.2.2]octane

(E)-but-2-enedioic acid;(3R)-3-prop-2-ynoxy-1-azabicyclo[2.2.2]octane (PubChem CID 6918244) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3R)-3-prop-2-ynoxy-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(3R)-3-prop-2-ynoxy-1-azabicyclo[2.2.2]octane
PubChem CID6918244
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(E)-but-2-enedioic acid;(3R)-3-prop-2-ynoxy-1-azabicyclo[2.2.2]octane
SMILESC#CCO[C@H]1CN2CCC1CC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H15NO.C4H4O4/c1-2-7-12-10-8-11-5-3-9(10)4-6-11;5-3(6)1-2-4(7)8/h1,9-10H,3-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-;/m0./s1
InChIKeySBCXBWBXWKVIFK-PBBCPHEYSA-N
XLogP0.44
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate
CID 68769471
2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]ethanol
CID 101160976
N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]methanesulfonamide;(E)-but-2-enedioic acid
CID 69438181
(E)-but-2-enedioic acid;(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
CID 160521461
3-(2,2-dimethylpropoxy)-1-azabicyclo[2.2.2]octane
CID 155249477
1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxybut-3-ynoate
CID 13371163
2-[1-azabicyclo[2.2.2]octan-3-yl(prop-2-ynyl)amino]acetic acid
CID 79283426
5-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-2-methylaniline;but-2-enedioic acid
CID 69431498
3-azido-4-prop-2-ynoxypyrrolidine-1-carboxylic acid
CID 91013284
1-azabicyclo[2.2.2]octan-3-yl ethyl carbonate;hydrochloride
CID 17141162
1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride
CID 53351465
2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane
CID 142413084

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(3R)-3-prop-2-ynoxy-1-azabicyclo[2.2.2]octane?
The IUPAC name of (E)-but-2-enedioic acid;(3R)-3-prop-2-ynoxy-1-azabicyclo[2.2.2]octane (CID 6918244) is (E)-but-2-enedioic acid;(3R)-3-prop-2-ynoxy-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (E)-but-2-enedioic acid;(3R)-3-prop-2-ynoxy-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (E)-but-2-enedioic acid;(3R)-3-prop-2-ynoxy-1-azabicyclo[2.2.2]octane is C#CCO[C@H]1CN2CCC1CC2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(3R)-3-prop-2-ynoxy-1-azabicyclo[2.2.2]octane?
The InChIKey is SBCXBWBXWKVIFK-PBBCPHEYSA-N. The full InChI is InChI=1S/C10H15NO.C4H4O4/c1-2-7-12-10-8-11-5-3-9(10)4-6-11;5-3(6)1-2-4(7)8/h1,9-10H,3-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(3R)-3-prop-2-ynoxy-1-azabicyclo[2.2.2]octane?
(E)-but-2-enedioic acid;(3R)-3-prop-2-ynoxy-1-azabicyclo[2.2.2]octane has a molecular weight of 281.31 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(3R)-3-prop-2-ynoxy-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 6918244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).