(Z)-3-(1-azabicyclo[2.2.2]octan-4-yl)prop-2-enoic acid

C10H15NO2 — CID 175210665

IUPAC(Z)-3-(1-azabicyclo[2.2.2]octan-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C\C12CCN(CC1)CC2
InChIInChI=1S/C10H15NO2/c12-9(13)1-2-10-3-6-11(7-4-10)8-5-10/h1-2H,3-8H2,(H,12,13)/b2-1-
InChIKeyPNCLNDDSSZFYHA-UPHRSURJSA-N
MW181.23 g/mol
LogP1.11
Rot. Bonds2

About (Z)-3-(1-azabicyclo[2.2.2]octan-4-yl)prop-2-enoic acid

(Z)-3-(1-azabicyclo[2.2.2]octan-4-yl)prop-2-enoic acid (PubChem CID 175210665) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (Z)-3-(1-azabicyclo[2.2.2]octan-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1-azabicyclo[2.2.2]octan-4-yl)prop-2-enoic acid
PubChem CID175210665
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(Z)-3-(1-azabicyclo[2.2.2]octan-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C\C12CCN(CC1)CC2
InChIInChI=1S/C10H15NO2/c12-9(13)1-2-10-3-6-11(7-4-10)8-5-10/h1-2H,3-8H2,(H,12,13)/b2-1-
InChIKeyPNCLNDDSSZFYHA-UPHRSURJSA-N
XLogP1.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-azabicyclo[2.2.2]octan-4-yl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(1-azabicyclo[2.2.2]octan-4-yl)prop-2-enoic acid (CID 175210665) is (Z)-3-(1-azabicyclo[2.2.2]octan-4-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(1-azabicyclo[2.2.2]octan-4-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(1-azabicyclo[2.2.2]octan-4-yl)prop-2-enoic acid is O=C(O)/C=C\C12CCN(CC1)CC2.
What is the InChIKey of (Z)-3-(1-azabicyclo[2.2.2]octan-4-yl)prop-2-enoic acid?
The InChIKey is PNCLNDDSSZFYHA-UPHRSURJSA-N. The full InChI is InChI=1S/C10H15NO2/c12-9(13)1-2-10-3-6-11(7-4-10)8-5-10/h1-2H,3-8H2,(H,12,13)/b2-1-.
What are the key properties of (Z)-3-(1-azabicyclo[2.2.2]octan-4-yl)prop-2-enoic acid?
(Z)-3-(1-azabicyclo[2.2.2]octan-4-yl)prop-2-enoic acid has a molecular weight of 181.23 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-azabicyclo[2.2.2]octan-4-yl)prop-2-enoic acid is sourced from PubChem (CID 175210665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).